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

C32H40FN9O2 — CID 163597359

About 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5-methyl-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-methyl-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 163597359) has the molecular formula C32H40FN9O2 and a molecular weight of 601.73 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5-methyl-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-methyl-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: 163597359
• Molecular Formula: C32H40FN9O2
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.33
• IUPAC Name: 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5-methyl-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)ccc4[nH]ncc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H40FN9O2/c1-21-7-8-26-25(16-35-38-26)28(21)40-13-5-6-24-27(18-40)36-31(44-20-32(10-11-32)19-39(3)4)37-29(24)41-14-15-42(30(43)22(2)33)23(17-41)9-12-34/h7-8,16,23H,2,5-6,9-11,13-15,17-20H2,1,3-4H3,(H,35,38)/t23-/m0/s1
• InChIKey: GUPGMOGKTZISIP-QHCPKHFHSA-N
• XLogP: 3.75
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	3.75
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-methyl-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-methyl-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 163597359) is 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5-methyl-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-methyl-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-methyl-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)ccc4[nH]ncc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5-methyl-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 GUPGMOGKTZISIP-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H40FN9O2/c1-21-7-8-26-25(16-35-38-26)28(21)40-13-5-6-24-27(18-40)36-31(44-20-32(10-11-32)19-39(3)4)37-29(24)41-14-15-42(30(43)22(2)33)23(17-41)9-12-34/h7-8,16,23H,2,5-6,9-11,13-15,17-20H2,1,3-4H3,(H,35,38)/t23-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-(5-methyl-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-methyl-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 601.73 g/mol, XLogP of 3.75, 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-methyl-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 163597359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).