4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one

C28H26F4N4O2 — CID 138750559

IUPAC4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3(c4ccccc4)CCOCC3)c(=O)cc2n1
InChIInChI=1S/C28H26F4N4O2/c1-17(20-9-6-10-22(25(20)29)28(30,31)32)33-26-21-16-36(24(37)15-23(21)34-18(2)35-26)27(11-13-38-14-12-27)19-7-4-3-5-8-19/h3-10,15-17H,11-14H2,1-2H3,(H,33,34,35)/t17-/m1/s1
InChIKeyMZTUBBXOAFMRLA-QGZVFWFLSA-N
MW526.53 g/mol
LogP5.98
Rot. Bonds5

About 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750559) has the molecular formula C28H26F4N4O2 and a molecular weight of 526.53 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750559
Molecular FormulaC28H26F4N4O2
Molecular Weight526.53 g/mol
Exact Mass526.20
IUPAC Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3(c4ccccc4)CCOCC3)c(=O)cc2n1
InChIInChI=1S/C28H26F4N4O2/c1-17(20-9-6-10-22(25(20)29)28(30,31)32)33-26-21-16-36(24(37)15-23(21)34-18(2)35-26)27(11-13-38-14-12-27)19-7-4-3-5-8-19/h3-10,15-17H,11-14H2,1-2H3,(H,33,34,35)/t17-/m1/s1
InChIKeyMZTUBBXOAFMRLA-QGZVFWFLSA-N
XLogP5.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 138750559) is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3(c4ccccc4)CCOCC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is MZTUBBXOAFMRLA-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26F4N4O2/c1-17(20-9-6-10-22(25(20)29)28(30,31)32)33-26-21-16-36(24(37)15-23(21)34-18(2)35-26)27(11-13-38-14-12-27)19-7-4-3-5-8-19/h3-10,15-17H,11-14H2,1-2H3,(H,33,34,35)/t17-/m1/s1.
What are the key properties of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 526.53 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-phenyloxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).