N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine

C31H40FN9 — CID 130320292

About N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine

N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 130320292) has the molecular formula C31H40FN9 and a molecular weight of 557.72 g/mol. Its IUPAC name is N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
• PubChem CID: 130320292
• Molecular Formula: C31H40FN9
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.34
• IUPAC Name: N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
• SMILES: CCN1CCC2(CC1)CCN(Cc1ccc(Nc3ncc(F)c(-c4cnc5nn(C)c(C(C)C)c5c4)n3)nc1)CC2
• InChI: InChI=1S/C31H40FN9/c1-5-40-12-8-31(9-13-40)10-14-41(15-11-31)20-22-6-7-26(33-17-22)36-30-35-19-25(32)27(37-30)23-16-24-28(21(2)3)39(4)38-29(24)34-18-23/h6-7,16-19,21H,5,8-15,20H2,1-4H3,(H,33,35,36,37)
• InChIKey: YRPLDWCVRAZRLI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (CID 130320292) is N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine is CCN1CCC2(CC1)CCN(Cc1ccc(Nc3ncc(F)c(-c4cnc5nn(C)c(C(C)C)c5c4)n3)nc1)CC2.

What is the InChIKey of N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?

The InChIKey is YRPLDWCVRAZRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN9/c1-5-40-12-8-31(9-13-40)10-14-41(15-11-31)20-22-6-7-26(33-17-22)36-30-35-19-25(32)27(37-30)23-16-24-28(21(2)3)39(4)38-29(24)34-18-23/h6-7,16-19,21H,5,8-15,20H2,1-4H3,(H,33,35,36,37).

What are the key properties of N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?

N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine has a molecular weight of 557.72 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 130320292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).