1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H38N8O2 — CID 166673458

About 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166673458) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166673458
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2c(C)ccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C29H38N8O2/c1-4-26(38)35-13-15-36(16-14-35)28-22-8-6-12-37(27-20(2)9-10-24-23(27)17-30-33-24)18-25(22)31-29(32-28)39-19-21-7-5-11-34(21)3/h4,9-10,17,21H,1,5-8,11-16,18-19H2,2-3H3,(H,30,33)/t21-/m0/s1
• InChIKey: KGUMSWCACSZLPY-NRFANRHFSA-N
• XLogP: 2.92
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166673458) is 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2c(C)ccc4[nH]ncc24)C3)CC1.

What is the InChIKey of 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KGUMSWCACSZLPY-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-4-26(38)35-13-15-36(16-14-35)28-22-8-6-12-37(27-20(2)9-10-24-23(27)17-30-33-24)18-25(22)31-29(32-28)39-19-21-7-5-11-34(21)3/h4,9-10,17,21H,1,5-8,11-16,18-19H2,2-3H3,(H,30,33)/t21-/m0/s1.

What are the key properties of 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 530.68 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166673458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).