4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

C22H24F2N4O — CID 138751265

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C3(C)CC3)c(=O)cc2n1
InChIInChI=1S/C22H24F2N4O/c1-12-15(6-5-7-16(12)20(23)24)13(2)25-21-17-11-28(22(4)8-9-22)19(29)10-18(17)26-14(3)27-21/h5-7,10-11,13,20H,8-9H2,1-4H3,(H,25,26,27)/t13-/m1/s1
InChIKeyOHOLRBJMYCLZRA-CYBMUJFWSA-N
MW398.46 g/mol
LogP5.03
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751265) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751265
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C3(C)CC3)c(=O)cc2n1
InChIInChI=1S/C22H24F2N4O/c1-12-15(6-5-7-16(12)20(23)24)13(2)25-21-17-11-28(22(4)8-9-22)19(29)10-18(17)26-14(3)27-21/h5-7,10-11,13,20H,8-9H2,1-4H3,(H,25,26,27)/t13-/m1/s1
InChIKeyOHOLRBJMYCLZRA-CYBMUJFWSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10829487, Example I-40
CID 138750522
US10829487, Example I-19
CID 138750523
US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-43
CID 138750575
US10829487, Example I-70
CID 138750577

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138751265) is 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C3(C)CC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is OHOLRBJMYCLZRA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-12-15(6-5-7-16(12)20(23)24)13(2)25-21-17-11-28(22(4)8-9-22)19(29)10-18(17)26-14(3)27-21/h5-7,10-11,13,20H,8-9H2,1-4H3,(H,25,26,27)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 398.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).