5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C31H39F2N7O — CID 166120706

About 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 166120706) has the molecular formula C31H39F2N7O and a molecular weight of 563.70 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 166120706
• Molecular Formula: C31H39F2N7O
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.32
• IUPAC Name: 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC(C)N1CC2(CCCCC2)Oc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C31H39F2N7O/c1-21(2)40-20-31(9-5-4-6-10-31)41-29-24(32)15-23(16-26(29)40)28-25(33)18-35-30(37-28)36-27-8-7-22(17-34-27)19-39-13-11-38(3)12-14-39/h7-8,15-18,21H,4-6,9-14,19-20H2,1-3H3,(H,34,35,36,37)
• InChIKey: ACJQOYXATORGHM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 166120706) is 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CC(C)N1CC2(CCCCC2)Oc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc21.

What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is ACJQOYXATORGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N7O/c1-21(2)40-20-31(9-5-4-6-10-31)41-29-24(32)15-23(16-26(29)40)28-25(33)18-35-30(37-28)36-27-8-7-22(17-34-27)19-39-13-11-38(3)12-14-39/h7-8,15-18,21H,4-6,9-14,19-20H2,1-3H3,(H,34,35,36,37).

What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 563.70 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 166120706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).