2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H41N9O2 — CID 170116655

About 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 170116655) has the molecular formula C31H41N9O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 170116655
• Molecular Formula: C31H41N9O2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.34
• IUPAC Name: 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2N=C(OC[C@@H]3CCCN3C)NC3=C2CCCN(c2c(C)ccc4[nH]ncc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H41N9O2/c1-4-28(41)40-16-15-39(18-22(40)11-12-32)30-24-8-6-14-38(29-21(2)9-10-26-25(29)17-33-36-26)19-27(24)34-31(35-30)42-20-23-7-5-13-37(23)3/h4,9-10,17,22-23,30H,1,5-8,11,13-16,18-20H2,2-3H3,(H,33,36)(H,34,35)/t22-,23-,30?/m0/s1
• InChIKey: YKQVKHMQUYACQA-ADQBINQZSA-N
• XLogP: 2.73
• TPSA: 116.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 170116655) is 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2N=C(OC[C@@H]3CCCN3C)NC3=C2CCCN(c2c(C)ccc4[nH]ncc24)C3)C[C@@H]1CC#N.

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

The InChIKey is YKQVKHMQUYACQA-ADQBINQZSA-N. The full InChI is InChI=1S/C31H41N9O2/c1-4-28(41)40-16-15-39(18-22(40)11-12-32)30-24-8-6-14-38(29-21(2)9-10-26-25(29)17-33-36-26)19-27(24)34-31(35-30)42-20-23-7-5-13-37(23)3/h4,9-10,17,22-23,30H,1,5-8,11,13-16,18-20H2,2-3H3,(H,33,36)(H,34,35)/t22-,23-,30?/m0/s1.

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

2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 571.73 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,4,5,6,7,9-hexahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 170116655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).