4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C126H146F4N24O13S — CID 167600197

IUPAC4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3COC(c3cccc5cccc(C)c35)C4)CC2)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1S(=O)(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cncc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C34H41N5O3.C32H38N6O4S.C31H35N7O3.C29H32F4N6O3/c1-4-30(40)39-21-34(22-39)13-16-38(17-14-34)32-27-20-41-29(26-12-6-10-24-9-5-8-23(2)31(24)26)18-28(27)35-33(36-32)42-19-25-11-7-15-37(25)3;1-5-43(39,40)38-16-15-37(19-25(38)18-33-3)31-27-21-41-29(26-13-7-11-23-10-6-9-22(2)30(23)26)17-28(27)34-32(35-31)42-20-24-12-8-14-36(24)4;1-4-29(39)38-13-12-37(18-23(38)16-32-2)30-26-20-40-28(25-17-33-15-21-8-5-6-10-24(21)25)14-27(26)34-31(35-30)41-19-22-9-7-11-36(22)3;1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h4-6,8-10,12,25,29H,1,7,11,13-22H2,2-3H3;5-7,9-11,13,24-25,29H,1,8,12,14-21H2,2,4H3;4-6,8,10,15,17,22-23,28H,1,7,9,11-14,16,18-20H2,3H3;4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t25-,29?;24-,25-,29?;22-,23-,28?;19-,20+,25?/m0001/s1
InChIKeyJPUVZEHKYLWVFT-CDESRIMASA-N
MW2312.77 g/mol
LogP16.58
Rot. Bonds28

About 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 167600197) has the molecular formula C126H146F4N24O13S and a molecular weight of 2312.77 g/mol. Its IUPAC name is 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID167600197
Molecular FormulaC126H146F4N24O13S
Molecular Weight2312.77 g/mol
Exact Mass2311.12
IUPAC Name4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3COC(c3cccc5cccc(C)c35)C4)CC2)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1S(=O)(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cncc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C34H41N5O3.C32H38N6O4S.C31H35N7O3.C29H32F4N6O3/c1-4-30(40)39-21-34(22-39)13-16-38(17-14-34)32-27-20-41-29(26-12-6-10-24-9-5-8-23(2)31(24)26)18-28(27)35-33(36-32)42-19-25-11-7-15-37(25)3;1-5-43(39,40)38-16-15-37(19-25(38)18-33-3)31-27-21-41-29(26-13-7-11-23-10-6-9-22(2)30(23)26)17-28(27)34-32(35-31)42-20-24-12-8-14-36(24)4;1-4-29(39)38-13-12-37(18-23(38)16-32-2)30-26-20-40-28(25-17-33-15-21-8-5-6-10-24(21)25)14-27(26)34-31(35-30)41-19-22-9-7-11-36(22)3;1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h4-6,8-10,12,25,29H,1,7,11,13-22H2,2-3H3;5-7,9-11,13,24-25,29H,1,8,12,14-21H2,2,4H3;4-6,8,10,15,17,22-23,28H,1,7,9,11-14,16,18-20H2,3H3;4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t25-,29?;24-,25-,29?;22-,23-,28?;19-,20+,25?/m0001/s1
InChIKeyJPUVZEHKYLWVFT-CDESRIMASA-N
XLogP16.58
TPSA327.16 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms168
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002312.77
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 167600197) is 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3COC(c3cccc5cccc(C)c35)C4)CC2)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1S(=O)(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cncc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is JPUVZEHKYLWVFT-CDESRIMASA-N. The full InChI is InChI=1S/C34H41N5O3.C32H38N6O4S.C31H35N7O3.C29H32F4N6O3/c1-4-30(40)39-21-34(22-39)13-16-38(17-14-34)32-27-20-41-29(26-12-6-10-24-9-5-8-23(2)31(24)26)18-28(27)35-33(36-32)42-19-25-11-7-15-37(25)3;1-5-43(39,40)38-16-15-37(19-25(38)18-33-3)31-27-21-41-29(26-13-7-11-23-10-6-9-22(2)30(23)26)17-28(27)34-32(35-31)42-20-24-12-8-14-36(24)4;1-4-29(39)38-13-12-37(18-23(38)16-32-2)30-26-20-40-28(25-17-33-15-21-8-5-6-10-24(21)25)14-27(26)34-31(35-30)41-19-22-9-7-11-36(22)3;1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h4-6,8-10,12,25,29H,1,7,11,13-22H2,2-3H3;5-7,9-11,13,24-25,29H,1,8,12,14-21H2,2,4H3;4-6,8,10,15,17,22-23,28H,1,7,9,11-14,16,18-20H2,3H3;4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t25-,29?;24-,25-,29?;22-,23-,28?;19-,20+,25?/m0001/s1.
What are the key properties of 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 2312.77 g/mol, XLogP of 16.58, 28 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-ethenylsulfonyl-3-(isocyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).