2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one

C23H23F3N4O2 — CID 138750522

IUPAC2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3[C@H]4COC[C@@H]34)c(=O)cc2n1
InChIInChI=1S/C23H23F3N4O2/c1-11-14(5-4-6-18(11)23(24,25)26)12(2)27-22-15-8-30(21-16-9-32-10-17(16)21)20(31)7-19(15)28-13(3)29-22/h4-8,12,16-17,21H,9-10H2,1-3H3,(H,27,28,29)/t12-,16-,17+,21?/m1/s1
InChIKeyWPOBEZNKZFBFEU-JXPTYSOTSA-N
MW444.46 g/mol
LogP4.42
Rot. Bonds4

About 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one

2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750522) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750522
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3[C@H]4COC[C@@H]34)c(=O)cc2n1
InChIInChI=1S/C23H23F3N4O2/c1-11-14(5-4-6-18(11)23(24,25)26)12(2)27-22-15-8-30(21-16-9-32-10-17(16)21)20(31)7-19(15)28-13(3)29-22/h4-8,12,16-17,21H,9-10H2,1-3H3,(H,27,28,29)/t12-,16-,17+,21?/m1/s1
InChIKeyWPOBEZNKZFBFEU-JXPTYSOTSA-N
XLogP4.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one (CID 138750522) is 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3[C@H]4COC[C@@H]34)c(=O)cc2n1.
What is the InChIKey of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is WPOBEZNKZFBFEU-JXPTYSOTSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-11-14(5-4-6-18(11)23(24,25)26)12(2)27-22-15-8-30(21-16-9-32-10-17(16)21)20(31)7-19(15)28-13(3)29-22/h4-8,12,16-17,21H,9-10H2,1-3H3,(H,27,28,29)/t12-,16-,17+,21?/m1/s1.
What are the key properties of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one?
2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 444.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).