2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C62H76N14O4 — CID 170116453

About 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 170116453) has the molecular formula C62H76N14O4 and a molecular weight of 1081.38 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 170116453
• Molecular Formula: C62H76N14O4
• Molecular Weight: 1081.38 g/mol
• Exact Mass: 1080.62
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc5c(c(N6CCCc7c(nc(OC[C@@H]8CCCN8C)nc7N7CCN(C(=O)C=C)[C@@H](CC#N)C7)C6)c4)C=CCC5)CN3C)nc3c2CCCN(c2ccccc2)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C62H76N14O4/c1-5-57(77)75-31-29-73(37-47(75)22-24-63)59-52-20-13-27-71(46-16-8-7-9-17-46)39-54(52)65-62(68-59)80-42-50-34-45(36-70(50)4)44-33-43-15-10-11-19-51(43)56(35-44)72-28-14-21-53-55(40-72)66-61(79-41-49-18-12-26-69(49)3)67-60(53)74-30-32-76(58(78)6-2)48(38-74)23-25-64/h5-9,11,16-17,19,33,35,45,47-50H,1-2,10,12-15,18,20-23,26-32,34,36-42H2,3-4H3/t45?,47-,48-,49-,50-/m0/s1
• InChIKey: VVNIBKDVDSAHRL-BXJKASRRSA-N
• XLogP: 6.71
• TPSA: 177.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.38
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 170116453) is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc5c(c(N6CCCc7c(nc(OC[C@@H]8CCCN8C)nc7N7CCN(C(=O)C=C)[C@@H](CC#N)C7)C6)c4)C=CCC5)CN3C)nc3c2CCCN(c2ccccc2)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is VVNIBKDVDSAHRL-BXJKASRRSA-N. The full InChI is InChI=1S/C62H76N14O4/c1-5-57(77)75-31-29-73(37-47(75)22-24-63)59-52-20-13-27-71(46-16-8-7-9-17-46)39-54(52)65-62(68-59)80-42-50-34-45(36-70(50)4)44-33-43-15-10-11-19-51(43)56(35-44)72-28-14-21-53-55(40-72)66-61(79-41-49-18-12-26-69(49)3)67-60(53)74-30-32-76(58(78)6-2)48(38-74)23-25-64/h5-9,11,16-17,19,33,35,45,47-50H,1-2,10,12-15,18,20-23,26-32,34,36-42H2,3-4H3/t45?,47-,48-,49-,50-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1081.38 g/mol, XLogP of 6.71, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-8-yl]-7,8-dihydronaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-8-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 170116453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).