benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

C142H172BrF4N27O12S7 — CID 158488463

IUPACbenzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)OC(=O)C=C.Fc1ccc(Br)c2ccccc12.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H40FN7O3.C32H36FN7O2.C30H35FN6O.C27H35N7O3.C10H6BrF.C6H6O3.7H2S/c1-39-21-28-22-44(19-20-45(28)37(46)48-24-26-9-4-3-5-10-26)35-31-16-18-43(34-15-14-32(38)29-12-6-7-13-30(29)34)23-33(31)40-36(41-35)47-25-27-11-8-17-42(27)2;1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3;1-32-17-21-7-5-15-37(18-21)29-25-13-16-36(28-12-11-26(31)23-9-3-4-10-24(23)28)19-27(25)33-30(34-29)38-20-22-8-6-14-35(22)2;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5(7)9-6(8)4-2;;;;;;;/h3-7,9-10,12-15,27-28H,8,11,16-25H2,2H3;4-6,9-12,22-23H,1,7-8,13-21H2,3H3;3-4,9-12,21-22H,5-8,13-20H2,2H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;1-6H;3-4H,1-2H2;7*1H2/t27-,28-;22-,23-;2*21-,22-;;;;;;;;;/m0000........./s1
InChIKeyHIJYEIDAJKWJAV-XDKNPAQNSA-N
MW2829.48 g/mol
LogP21.72
Rot. Bonds30

About benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 158488463) has the molecular formula C142H172BrF4N27O12S7 and a molecular weight of 2829.48 g/mol. Its IUPAC name is benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

Compound Namebenzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
PubChem CID158488463
Molecular FormulaC142H172BrF4N27O12S7
Molecular Weight2829.48 g/mol
Exact Mass2826.08
IUPAC Namebenzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)OC(=O)C=C.Fc1ccc(Br)c2ccccc12.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H40FN7O3.C32H36FN7O2.C30H35FN6O.C27H35N7O3.C10H6BrF.C6H6O3.7H2S/c1-39-21-28-22-44(19-20-45(28)37(46)48-24-26-9-4-3-5-10-26)35-31-16-18-43(34-15-14-32(38)29-12-6-7-13-30(29)34)23-33(31)40-36(41-35)47-25-27-11-8-17-42(27)2;1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3;1-32-17-21-7-5-15-37(18-21)29-25-13-16-36(28-12-11-26(31)23-9-3-4-10-24(23)28)19-27(25)33-30(34-29)38-20-22-8-6-14-35(22)2;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5(7)9-6(8)4-2;;;;;;;/h3-7,9-10,12-15,27-28H,8,11,16-25H2,2H3;4-6,9-12,22-23H,1,7-8,13-21H2,3H3;3-4,9-12,21-22H,5-8,13-20H2,2H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;1-6H;3-4H,1-2H2;7*1H2/t27-,28-;22-,23-;2*21-,22-;;;;;;;;;/m0000........./s1
InChIKeyHIJYEIDAJKWJAV-XDKNPAQNSA-N
XLogP21.72
TPSA327.91 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms193
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002829.48
LogP ≤ 521.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?
The IUPAC name of benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (CID 158488463) is benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.
What is the SMILES notation for benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?
The canonical SMILES for benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.Fc1ccc(Br)c2ccccc12.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?
The InChIKey is HIJYEIDAJKWJAV-XDKNPAQNSA-N. The full InChI is InChI=1S/C37H40FN7O3.C32H36FN7O2.C30H35FN6O.C27H35N7O3.C10H6BrF.C6H6O3.7H2S/c1-39-21-28-22-44(19-20-45(28)37(46)48-24-26-9-4-3-5-10-26)35-31-16-18-43(34-15-14-32(38)29-12-6-7-13-30(29)34)23-33(31)40-36(41-35)47-25-27-11-8-17-42(27)2;1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3;1-32-17-21-7-5-15-37(18-21)29-25-13-16-36(28-12-11-26(31)23-9-3-4-10-24(23)28)19-27(25)33-30(34-29)38-20-22-8-6-14-35(22)2;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5(7)9-6(8)4-2;;;;;;;/h3-7,9-10,12-15,27-28H,8,11,16-25H2,2H3;4-6,9-12,22-23H,1,7-8,13-21H2,3H3;3-4,9-12,21-22H,5-8,13-20H2,2H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;1-6H;3-4H,1-2H2;7*1H2/t27-,28-;22-,23-;2*21-,22-;;;;;;;;;/m0000........./s1.
What are the key properties of benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?
benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2829.48 g/mol, XLogP of 21.72, 30 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-4-fluoronaphthalene;7-(4-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 158488463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).