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]piperazin-2-yl]acetonitrile

C26H29ClFN9O — CID 170167671

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]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]piperazin-2-yl]acetonitrile (PubChem CID 170167671) has the molecular formula C26H29ClFN9O and a molecular weight of 538.03 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]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]piperazin-2-yl]acetonitrile
• PubChem CID: 170167671
• Molecular Formula: C26H29ClFN9O
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.22
• 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]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2[nH]cc(Cc3c(Cl)c(F)cc4[nH]ncc34)c2n1
• InChI: InChI=1S/C26H29ClFN9O/c1-36-7-2-3-17(36)14-38-26-33-23-15(9-18-19-12-32-35-21(19)10-20(28)22(18)27)11-31-24(23)25(34-26)37-8-6-30-16(13-37)4-5-29/h10-12,16-17,30-31H,2-4,6-9,13-14H2,1H3,(H,32,35)
• InChIKey: NKECCQHEJJXIFX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 121.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
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]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]piperazin-2-yl]acetonitrile (CID 170167671) 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]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]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]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2[nH]cc(Cc3c(Cl)c(F)cc4[nH]ncc34)c2n1.

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]piperazin-2-yl]acetonitrile?

The InChIKey is NKECCQHEJJXIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN9O/c1-36-7-2-3-17(36)14-38-26-33-23-15(9-18-19-12-32-35-21(19)10-20(28)22(18)27)11-31-24(23)25(34-26)37-8-6-30-16(13-37)4-5-29/h10-12,16-17,30-31H,2-4,6-9,13-14H2,1H3,(H,32,35).

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]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]piperazin-2-yl]acetonitrile has a molecular weight of 538.03 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 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]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170167671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).