N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C32H40F2N6O — CID 163533186

About N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 163533186) has the molecular formula C32H40F2N6O and a molecular weight of 562.71 g/mol. Its IUPAC name is N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 163533186
• Molecular Formula: C32H40F2N6O
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C5CCCC5)n4)ncc3F)cc(F)c2O1
• InChI: InChI=1S/C32H40F2N6O/c1-19(2)40-18-20(3)41-31-25(33)15-23(16-27(31)40)30-26(34)17-35-32(38-30)37-28-10-9-24(21-11-13-39(4)14-12-21)29(36-28)22-7-5-6-8-22/h9-10,15-17,19-22H,5-8,11-14,18H2,1-4H3,(H,35,36,37,38)
• InChIKey: GRILYCPISXMTQT-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The IUPAC name of N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 163533186) is N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The canonical SMILES for N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C5CCCC5)n4)ncc3F)cc(F)c2O1.

What is the InChIKey of N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The InChIKey is GRILYCPISXMTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O/c1-19(2)40-18-20(3)41-31-25(33)15-23(16-27(31)40)30-26(34)17-35-32(38-30)37-28-10-9-24(21-11-13-39(4)14-12-21)29(36-28)22-7-5-6-8-22/h9-10,15-17,19-22H,5-8,11-14,18H2,1-4H3,(H,35,36,37,38).

What are the key properties of N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 562.71 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyclopentyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 163533186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).