4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

C31H36F3N5O — CID 139410357

About 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 139410357) has the molecular formula C31H36F3N5O and a molecular weight of 551.66 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 139410357
• Molecular Formula: C31H36F3N5O
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
• SMILES: CN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(CC4CCCCC4)CCO5)n3)cc2F)CC1
• InChI: InChI=1S/C31H36F3N5O/c1-38-11-9-21(10-12-38)24-8-7-23(17-25(24)32)36-31-35-18-27(34)29(37-31)22-15-26(33)30-28(16-22)39(13-14-40-30)19-20-5-3-2-4-6-20/h7-8,15-18,20-21H,2-6,9-14,19H2,1H3,(H,35,36,37)
• InChIKey: GAYWPZCOABUBGC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 139410357) is 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

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

The canonical SMILES for 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is CN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(CC4CCCCC4)CCO5)n3)cc2F)CC1.

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

The InChIKey is GAYWPZCOABUBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O/c1-38-11-9-21(10-12-38)24-8-7-23(17-25(24)32)36-31-35-18-27(34)29(37-31)22-15-26(33)30-28(16-22)39(13-14-40-30)19-20-5-3-2-4-6-20/h7-8,15-18,20-21H,2-6,9-14,19H2,1H3,(H,35,36,37).

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

4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 551.66 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclohexylmethyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 139410357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).