4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

C23H26F2N4O — CID 138751263

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-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)c(C)c2n1
InChIInChI=1S/C23H26F2N4O/c1-12-16(7-6-8-17(12)20(24)25)14(3)26-21-18-11-29(23(5)9-10-23)22(30)13(2)19(18)27-15(4)28-21/h6-8,11,14,20H,9-10H2,1-5H3,(H,26,27,28)/t14-/m1/s1
InChIKeyHMJSRGGPCPSTFE-CQSZACIVSA-N
MW412.48 g/mol
LogP5.34
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751263) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751263
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-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)c(C)c2n1
InChIInChI=1S/C23H26F2N4O/c1-12-16(7-6-8-17(12)20(24)25)14(3)26-21-18-11-29(23(5)9-10-23)22(30)13(2)19(18)27-15(4)28-21/h6-8,11,14,20H,9-10H2,1-5H3,(H,26,27,28)/t14-/m1/s1
InChIKeyHMJSRGGPCPSTFE-CQSZACIVSA-N
XLogP5.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

7-[1-(4-fluorophenyl)cyclopropyl]-6-imino-13-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145977761
US10829487, Example I-40
CID 138750522
US10829487, Example I-19
CID 138750523
US10829487, Example I-97
CID 138750561
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-43
CID 138750575
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138751263) is 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-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]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-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)c(C)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is HMJSRGGPCPSTFE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F2N4O/c1-12-16(7-6-8-17(12)20(24)25)14(3)26-21-18-11-29(23(5)9-10-23)22(30)13(2)19(18)27-15(4)28-21/h6-8,11,14,20H,9-10H2,1-5H3,(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 412.48 g/mol, XLogP of 5.34, 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]-2,8-dimethyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).