2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

C31H35ClN8O2 — CID 171582205

About 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582205) has the molecular formula C31H35ClN8O2 and a molecular weight of 587.13 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 171582205
• Molecular Formula: C31H35ClN8O2
• Molecular Weight: 587.13 g/mol
• Exact Mass: 586.26
• IUPAC Name: 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cc2[nH]ncc2c(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN[C@@H](CC#N)C4)c3c3c2CCCO3)c1Cl
• InChI: InChI=1S/C31H35ClN8O2/c1-18-13-24-23(15-35-38-24)26(28(18)32)22-14-25-27(29-21(22)6-4-12-41-29)30(40-11-9-34-19(16-40)7-8-33)37-31(36-25)42-17-20-5-3-10-39(20)2/h13-15,19-20,34H,3-7,9-12,16-17H2,1-2H3,(H,35,38)/t19-,20-/m0/s1
• InChIKey: DQZRZGCUPJQNGC-PMACEKPBSA-N
• XLogP: 4.62
• TPSA: 115.22 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	587.13
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (CID 171582205) is 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is Cc1cc2[nH]ncc2c(-c2cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN[C@@H](CC#N)C4)c3c3c2CCCO3)c1Cl.

What is the InChIKey of 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

The InChIKey is DQZRZGCUPJQNGC-PMACEKPBSA-N. The full InChI is InChI=1S/C31H35ClN8O2/c1-18-13-24-23(15-35-38-24)26(28(18)32)22-14-25-27(29-21(22)6-4-12-41-29)30(40-11-9-34-19(16-40)7-8-33)37-31(36-25)42-17-20-5-3-10-39(20)2/h13-15,19-20,34H,3-7,9-12,16-17H2,1-2H3,(H,35,38)/t19-,20-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile has a molecular weight of 587.13 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).