2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H42FN9O2 — CID 163446667

About 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163446667) has the molecular formula C33H42FN9O2 and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163446667
• Molecular Formula: C33H42FN9O2
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.34
• IUPAC Name: 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2CCCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H42FN9O2/c1-21-15-27-26(16-36-39-27)29(22(21)2)41-12-6-7-25-28(18-41)37-32(45-20-33(9-10-33)19-40(4)5)38-30(25)42-13-14-43(31(44)23(3)34)24(17-42)8-11-35/h15-16,24H,3,6-10,12-14,17-20H2,1-2,4-5H3,(H,36,39)/t24-/m0/s1
• InChIKey: BDBZPPJDWKKVHA-DEOSSOPVSA-N
• XLogP: 4.06
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163446667) is 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2CCCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is BDBZPPJDWKKVHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H42FN9O2/c1-21-15-27-26(16-36-39-27)29(22(21)2)41-12-6-7-25-28(18-41)37-32(45-20-33(9-10-33)19-40(4)5)38-30(25)42-13-14-43(31(44)23(3)34)24(17-42)8-11-35/h15-16,24H,3,6-10,12-14,17-20H2,1-2,4-5H3,(H,36,39)/t24-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 615.76 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5,6-dimethyl-1H-indazol-4-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163446667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).