6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C27H31F4N5O2 — CID 167513976

IUPAC6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(CF)CC3)c(=O)c(N3CCOC[C@@H]3C)c2n1
InChIInChI=1S/C27H31F4N5O2/c1-15-13-38-11-10-35(15)23-22-20(12-36(25(23)37)26(14-28)8-9-26)24(34-18(4)33-22)32-17(3)19-6-5-7-21(16(19)2)27(29,30)31/h5-7,12,15,17H,8-11,13-14H2,1-4H3,(H,32,33,34)/t15-,17+/m0/s1
InChIKeyHRWHMFUPEJYDLR-DOTOQJQBSA-N
MW533.57 g/mol
LogP5.28
Rot. Bonds6

About 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 167513976) has the molecular formula C27H31F4N5O2 and a molecular weight of 533.57 g/mol. Its IUPAC name is 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID167513976
Molecular FormulaC27H31F4N5O2
Molecular Weight533.57 g/mol
Exact Mass533.24
IUPAC Name6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(CF)CC3)c(=O)c(N3CCOC[C@@H]3C)c2n1
InChIInChI=1S/C27H31F4N5O2/c1-15-13-38-11-10-35(15)23-22-20(12-36(25(23)37)26(14-28)8-9-26)24(34-18(4)33-22)32-17(3)19-6-5-7-21(16(19)2)27(29,30)31/h5-7,12,15,17H,8-11,13-14H2,1-4H3,(H,32,33,34)/t15-,17+/m0/s1
InChIKeyHRWHMFUPEJYDLR-DOTOQJQBSA-N
XLogP5.28
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 167513976) is 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(CF)CC3)c(=O)c(N3CCOC[C@@H]3C)c2n1.
What is the InChIKey of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is HRWHMFUPEJYDLR-DOTOQJQBSA-N. The full InChI is InChI=1S/C27H31F4N5O2/c1-15-13-38-11-10-35(15)23-22-20(12-36(25(23)37)26(14-28)8-9-26)24(34-18(4)33-22)32-17(3)19-6-5-7-21(16(19)2)27(29,30)31/h5-7,12,15,17H,8-11,13-14H2,1-4H3,(H,32,33,34)/t15-,17+/m0/s1.
What are the key properties of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 533.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167513976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).