N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

C28H33F4N5O2 — CID 164918423

About N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918423) has the molecular formula C28H33F4N5O2 and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918423
• Molecular Formula: C28H33F4N5O2
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1CCN(C2CCOCC2)CC1
• InChI: InChI=1S/C28H33F4N5O2/c1-16(20-5-4-6-23(24(20)29)28(30,31)32)33-25-22-15-21(27(38-3)36-26(22)35-17(2)34-25)18-7-11-37(12-8-18)19-9-13-39-14-10-19/h4-6,15-16,18-19H,7-14H2,1-3H3,(H,33,34,35,36)/t16-/m1/s1
• InChIKey: NKNOKHYAKMHDLY-MRXNPFEDSA-N
• XLogP: 6.03
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine (CID 164918423) is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine is COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1CCN(C2CCOCC2)CC1.

What is the InChIKey of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is NKNOKHYAKMHDLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H33F4N5O2/c1-16(20-5-4-6-23(24(20)29)28(30,31)32)33-25-22-15-21(27(38-3)36-26(22)35-17(2)34-25)18-7-11-37(12-8-18)19-9-13-39-14-10-19/h4-6,15-16,18-19H,7-14H2,1-3H3,(H,33,34,35,36)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine?

N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 547.60 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).