N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

C34H37FN8 — CID 122544496

About N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (PubChem CID 122544496) has the molecular formula C34H37FN8 and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
• PubChem CID: 122544496
• Molecular Formula: C34H37FN8
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.31
• IUPAC Name: N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
• SMILES: CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCC6(CCCN6Cc6ccccc6)C5)cn4)ncc3F)ccc2nn1C
• InChI: InChI=1S/C34H37FN8/c1-23(2)32-27-18-25(10-12-29(27)40-41(32)3)31-28(35)20-37-33(39-31)38-30-13-11-26(19-36-30)42-17-15-34(22-42)14-7-16-43(34)21-24-8-5-4-6-9-24/h4-6,8-13,18-20,23H,7,14-17,21-22H2,1-3H3,(H,36,37,38,39)
• InChIKey: RWMZBTVTEXNJAY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (CID 122544496) is N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCC6(CCCN6Cc6ccccc6)C5)cn4)ncc3F)ccc2nn1C.

What is the InChIKey of N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

The InChIKey is RWMZBTVTEXNJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8/c1-23(2)32-27-18-25(10-12-29(27)40-41(32)3)31-28(35)20-37-33(39-31)38-30-13-11-26(19-36-30)42-17-15-34(22-42)14-7-16-43(34)21-24-8-5-4-6-9-24/h4-6,8-13,18-20,23H,7,14-17,21-22H2,1-3H3,(H,36,37,38,39).

What are the key properties of N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine has a molecular weight of 576.72 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 122544496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).