4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile

C36H31FN10 — CID 177316321

About 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile

4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile (PubChem CID 177316321) has the molecular formula C36H31FN10 and a molecular weight of 622.71 g/mol. Its IUPAC name is 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile
• PubChem CID: 177316321
• Molecular Formula: C36H31FN10
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.27
• IUPAC Name: 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(N2CC[C@@]3(CCN(Cc4ccc(-n5c(-c6cccnc6N)cc6ncc(-c7ccc(F)cn7)cc65)cc4)C3)C2)n1
• InChI: InChI=1S/C36H31FN10/c37-26-5-8-29(43-20-26)25-16-32-30(42-19-25)17-31(28-2-1-12-41-35(28)39)47(32)27-6-3-24(4-7-27)21-45-14-10-36(22-45)11-15-46(23-36)34-9-13-40-33(18-38)44-34/h1-9,12-13,16-17,19-20H,10-11,14-15,21-23H2,(H2,39,41)/t36-/m1/s1
• InChIKey: BBBKXHPVMBIESF-PSXMRANNSA-N
• XLogP: 5.63
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile (CID 177316321) is 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CC[C@@]3(CCN(Cc4ccc(-n5c(-c6cccnc6N)cc6ncc(-c7ccc(F)cn7)cc65)cc4)C3)C2)n1.

What is the InChIKey of 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile?

The InChIKey is BBBKXHPVMBIESF-PSXMRANNSA-N. The full InChI is InChI=1S/C36H31FN10/c37-26-5-8-29(43-20-26)25-16-32-30(42-19-25)17-31(28-2-1-12-41-35(28)39)47(32)27-6-3-24(4-7-27)21-45-14-10-36(22-45)11-15-46(23-36)34-9-13-40-33(18-38)44-34/h1-9,12-13,16-17,19-20H,10-11,14-15,21-23H2,(H2,39,41)/t36-/m1/s1.

What are the key properties of 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile?

4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile has a molecular weight of 622.71 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-7-[[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)pyrrolo[3,2-b]pyridin-1-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177316321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).