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

C22H22F4N4O — CID 138750572

IUPAC6-[1-(fluoromethyl)cyclopropyl]-2-methyl-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)cc2n1
InChIInChI=1S/C22H22F4N4O/c1-12-15(5-4-6-17(12)22(24,25)26)13(2)27-20-16-10-30(21(11-23)7-8-21)19(31)9-18(16)28-14(3)29-20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,27,28,29)/t13-/m1/s1
InChIKeyFNCBEVUDTZYUJD-CYBMUJFWSA-N
MW434.44 g/mol
LogP5.06
Rot. Bonds5

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

6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750572) has the molecular formula C22H22F4N4O and a molecular weight of 434.44 g/mol. Its IUPAC name is 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-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-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750572
Molecular FormulaC22H22F4N4O
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name6-[1-(fluoromethyl)cyclopropyl]-2-methyl-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)cc2n1
InChIInChI=1S/C22H22F4N4O/c1-12-15(5-4-6-17(12)22(24,25)26)13(2)27-20-16-10-30(21(11-23)7-8-21)19(31)9-18(16)28-14(3)29-20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,27,28,29)/t13-/m1/s1
InChIKeyFNCBEVUDTZYUJD-CYBMUJFWSA-N
XLogP5.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-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-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750572) is 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-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-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-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)cc2n1.
What is the InChIKey of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is FNCBEVUDTZYUJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22F4N4O/c1-12-15(5-4-6-17(12)22(24,25)26)13(2)27-20-16-10-30(21(11-23)7-8-21)19(31)9-18(16)28-14(3)29-20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,27,28,29)/t13-/m1/s1.
What are the key properties of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 434.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).