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

C29H36FN9 — CID 130320298

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

N-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 130320298) has the molecular formula C29H36FN9 and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-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-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
• PubChem CID: 130320298
• Molecular Formula: C29H36FN9
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.31
• IUPAC Name: N-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
• SMILES: CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCC6(CCNCC6)CC5)cn4)ncc3F)cnc2nn1C
• InChI: InChI=1S/C29H36FN9/c1-19(2)26-22-14-21(16-33-27(22)37-38(26)3)25-23(30)17-34-28(36-25)35-24-5-4-20(15-32-24)18-39-12-8-29(9-13-39)6-10-31-11-7-29/h4-5,14-17,19,31H,6-13,18H2,1-3H3,(H,32,34,35,36)
• InChIKey: LLKGTARJWFSUEK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-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-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (CID 130320298) is N-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-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-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-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-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine is CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCC6(CCNCC6)CC5)cn4)ncc3F)cnc2nn1C.

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

The InChIKey is LLKGTARJWFSUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9/c1-19(2)26-22-14-21(16-33-27(22)37-38(26)3)25-23(30)17-34-28(36-25)35-24-5-4-20(15-32-24)18-39-12-8-29(9-13-39)6-10-31-11-7-29/h4-5,14-17,19,31H,6-13,18H2,1-3H3,(H,32,34,35,36).

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

N-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-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 529.67 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-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 130320298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).