2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile

C29H32ClF2N9O — CID 175208004

About 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile

2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile (PubChem CID 175208004) has the molecular formula C29H32ClF2N9O and a molecular weight of 596.09 g/mol. Its IUPAC name is 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile
• PubChem CID: 175208004
• Molecular Formula: C29H32ClF2N9O
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile
• SMILES: CC(F)=CN1CCN(c2nc(OCC3CCCN3C)nc3c(Cc4c(Cl)c(F)cc5[nH]ncc45)c[nH]c23)CC1CC#N
• InChI: InChI=1S/C29H32ClF2N9O/c1-17(31)14-40-8-9-41(15-19(40)5-6-33)28-27-26(36-29(37-28)42-16-20-4-3-7-39(20)2)18(12-34-27)10-21-22-13-35-38-24(22)11-23(32)25(21)30/h11-14,19-20,34H,3-5,7-10,15-16H2,1-2H3,(H,35,38)
• InChIKey: DTKMATGATUTEQC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 112.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile (CID 175208004) is 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile is CC(F)=CN1CCN(c2nc(OCC3CCCN3C)nc3c(Cc4c(Cl)c(F)cc5[nH]ncc45)c[nH]c23)CC1CC#N.

What is the InChIKey of 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile?

The InChIKey is DTKMATGATUTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N9O/c1-17(31)14-40-8-9-41(15-19(40)5-6-33)28-27-26(36-29(37-28)42-16-20-4-3-7-39(20)2)18(12-34-27)10-21-22-13-35-38-24(22)11-23(32)25(21)30/h11-14,19-20,34H,3-5,7-10,15-16H2,1-2H3,(H,35,38).

What are the key properties of 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile?

2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 596.09 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-1-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).