2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C27H33BrClN9O — CID 167251611

About 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 167251611) has the molecular formula C27H33BrClN9O and a molecular weight of 614.98 g/mol. Its IUPAC name is 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 167251611
• Molecular Formula: C27H33BrClN9O
• Molecular Weight: 614.98 g/mol
• Exact Mass: 613.17
• IUPAC Name: 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cc2[nH]ncc2c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN[C@@H](CC#N)C4)c3CN2Br)c1Cl
• InChI: InChI=1S/C27H33BrClN9O/c1-16-10-22-19(12-32-35-22)24(25(16)29)23-11-21-20(14-38(23)28)26(37-9-7-31-17(13-37)5-6-30)34-27(33-21)39-15-18-4-3-8-36(18)2/h10,12,17-18,23,31H,3-5,7-9,11,13-15H2,1-2H3,(H,32,35)/t17-,18-,23?/m0/s1
• InChIKey: NSOZXBPOWQMZLF-JOHXPNBHSA-N
• XLogP: 3.89
• TPSA: 109.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.98
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 167251611) is 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cc2[nH]ncc2c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN[C@@H](CC#N)C4)c3CN2Br)c1Cl.

What is the InChIKey of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is NSOZXBPOWQMZLF-JOHXPNBHSA-N. The full InChI is InChI=1S/C27H33BrClN9O/c1-16-10-22-19(12-32-35-22)24(25(16)29)23-11-21-20(14-38(23)28)26(37-9-7-31-17(13-37)5-6-30)34-27(33-21)39-15-18-4-3-8-36(18)2/h10,12,17-18,23,31H,3-5,7-9,11,13-15H2,1-2H3,(H,32,35)/t17-,18-,23?/m0/s1.

What are the key properties of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 614.98 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167251611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).