benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride

C145H169ClN23O16PdS- — CID 167613837

IUPACbenzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.CN1CCC[C@@H]1CO.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C38H42N6O4.C33H38N6O3.C33H33N5O5S.C31H37N5O2.C6H13NO.C3H3ClO.CH3.Pd/c1-26-10-7-13-28-14-8-16-31(35(26)28)34-20-33-32(25-46-34)36(41-37(40-33)47-24-29-15-9-17-42(29)3)43-18-19-44(30(22-43)21-39-2)38(45)48-23-27-11-5-4-6-12-27;1-5-30(40)39-16-15-38(19-25(39)18-34-3)32-27-21-41-29(26-13-7-11-23-10-6-9-22(2)31(23)26)17-28(27)35-33(36-32)42-20-24-12-8-14-37(24)4;1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-42-29)31(36-32(35-28)44(3,40)41)37-15-16-38(25(19-37)18-34-2)33(39)43-20-23-10-5-4-6-11-23;1-21-8-4-10-23-11-5-13-25(29(21)23)28-16-27-26(20-37-28)30(36-15-6-9-22(18-36)17-32-2)34-31(33-27)38-19-24-12-7-14-35(24)3;1-7-4-2-3-6(7)5-8;1-2-3(4)5;;/h4-8,10-14,16,29-30,34H,9,15,17-25H2,1,3H3;5-7,9-11,13,24-25,29H,1,8,12,14-21H2,2,4H3;4-14,25,29H,15-21H2,1,3H3;4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;6,8H,2-5H2,1H3;2H,1H2;1H3;/q;;;;;;-1;/t29-,30+,34?;24-,25+,29?;25-,29?;22-,24+,28?;6-;;;/m11001.../s1
InChIKeyNDQYUDDHQYHHKM-XAUHZOKVSA-N
MW2664.03 g/mol
LogP22.04
Rot. Bonds29

About benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride

benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride (PubChem CID 167613837) has the molecular formula C145H169ClN23O16PdS- and a molecular weight of 2664.03 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride.

Molecular Properties

Compound Namebenzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride
PubChem CID167613837
Molecular FormulaC145H169ClN23O16PdS-
Molecular Weight2664.03 g/mol
Exact Mass2661.16
IUPAC Namebenzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.CN1CCC[C@@H]1CO.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C38H42N6O4.C33H38N6O3.C33H33N5O5S.C31H37N5O2.C6H13NO.C3H3ClO.CH3.Pd/c1-26-10-7-13-28-14-8-16-31(35(26)28)34-20-33-32(25-46-34)36(41-37(40-33)47-24-29-15-9-17-42(29)3)43-18-19-44(30(22-43)21-39-2)38(45)48-23-27-11-5-4-6-12-27;1-5-30(40)39-16-15-38(19-25(39)18-34-3)32-27-21-41-29(26-13-7-11-23-10-6-9-22(2)31(23)26)17-28(27)35-33(36-32)42-20-24-12-8-14-37(24)4;1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-42-29)31(36-32(35-28)44(3,40)41)37-15-16-38(25(19-37)18-34-2)33(39)43-20-23-10-5-4-6-11-23;1-21-8-4-10-23-11-5-13-25(29(21)23)28-16-27-26(20-37-28)30(36-15-6-9-22(18-36)17-32-2)34-31(33-27)38-19-24-12-7-14-35(24)3;1-7-4-2-3-6(7)5-8;1-2-3(4)5;;/h4-8,10-14,16,29-30,34H,9,15,17-25H2,1,3H3;5-7,9-11,13,24-25,29H,1,8,12,14-21H2,2,4H3;4-14,25,29H,15-21H2,1,3H3;4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;6,8H,2-5H2,1H3;2H,1H2;1H3;/q;;;;;;-1;/t29-,30+,34?;24-,25+,29?;25-,29?;22-,24+,28?;6-;;;/m11001.../s1
InChIKeyNDQYUDDHQYHHKM-XAUHZOKVSA-N
XLogP22.04
TPSA361.92 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms187
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002664.03
LogP ≤ 522.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride?
The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride (CID 167613837) is benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride.
What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride?
The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride is C=CC(=O)Cl.CN1CCC[C@@H]1CO.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[CH3-].[Pd].
What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride?
The InChIKey is NDQYUDDHQYHHKM-XAUHZOKVSA-N. The full InChI is InChI=1S/C38H42N6O4.C33H38N6O3.C33H33N5O5S.C31H37N5O2.C6H13NO.C3H3ClO.CH3.Pd/c1-26-10-7-13-28-14-8-16-31(35(26)28)34-20-33-32(25-46-34)36(41-37(40-33)47-24-29-15-9-17-42(29)3)43-18-19-44(30(22-43)21-39-2)38(45)48-23-27-11-5-4-6-12-27;1-5-30(40)39-16-15-38(19-25(39)18-34-3)32-27-21-41-29(26-13-7-11-23-10-6-9-22(2)31(23)26)17-28(27)35-33(36-32)42-20-24-12-8-14-37(24)4;1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-42-29)31(36-32(35-28)44(3,40)41)37-15-16-38(25(19-37)18-34-2)33(39)43-20-23-10-5-4-6-11-23;1-21-8-4-10-23-11-5-13-25(29(21)23)28-16-27-26(20-37-28)30(36-15-6-9-22(18-36)17-32-2)34-31(33-27)38-19-24-12-7-14-35(24)3;1-7-4-2-3-6(7)5-8;1-2-3(4)5;;/h4-8,10-14,16,29-30,34H,9,15,17-25H2,1,3H3;5-7,9-11,13,24-25,29H,1,8,12,14-21H2,2,4H3;4-14,25,29H,15-21H2,1,3H3;4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;6,8H,2-5H2,1H3;2H,1H2;1H3;/q;;;;;;-1;/t29-,30+,34?;24-,25+,29?;25-,29?;22-,24+,28?;6-;;;/m11001.../s1.
What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride?
benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride has a molecular weight of 2664.03 g/mol, XLogP of 22.04, 29 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol;palladium;prop-2-enoyl chloride is sourced from PubChem (CID 167613837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).