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

C21H22F2N4O — CID 138751038

IUPAC4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2(C)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3)ncnc12
InChIInChI=1S/C21H22F2N4O/c1-12-17-16(10-27(20(12)28)21(3)7-8-21)19(25-11-24-17)26-13(2)14-5-4-6-15(9-14)18(22)23/h4-6,9-11,13,18H,7-8H2,1-3H3,(H,24,25,26)/t13-/m1/s1
InChIKeyKKKRBRBQLXPOMI-CYBMUJFWSA-N
MW384.43 g/mol
LogP4.72
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751038) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751038
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2(C)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3)ncnc12
InChIInChI=1S/C21H22F2N4O/c1-12-17-16(10-27(20(12)28)21(3)7-8-21)19(25-11-24-17)26-13(2)14-5-4-6-15(9-14)18(22)23/h4-6,9-11,13,18H,7-8H2,1-3H3,(H,24,25,26)/t13-/m1/s1
InChIKeyKKKRBRBQLXPOMI-CYBMUJFWSA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-12-(trifluoromethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145965189
7-benzyl-11,13-difluoro-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145970302
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68078593
4-[[(1S)-2-[cyclopropyl(methyl)amino]-1-phenylethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68079076
US10829487, Example I-19
CID 138750523
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138751038) is 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C2(C)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3)ncnc12.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is KKKRBRBQLXPOMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-12-17-16(10-27(20(12)28)21(3)7-8-21)19(25-11-24-17)26-13(2)14-5-4-6-15(9-14)18(22)23/h4-6,9-11,13,18H,7-8H2,1-3H3,(H,24,25,26)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 384.43 g/mol, XLogP of 4.72, 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)phenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).