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

C21H21F3N4O — CID 138751291

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]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)c3F)ncnc12
InChIInChI=1S/C21H21F3N4O/c1-11-17-15(9-28(20(11)29)21(3)7-8-21)19(26-10-25-17)27-12(2)13-5-4-6-14(16(13)22)18(23)24/h4-6,9-10,12,18H,7-8H2,1-3H3,(H,25,26,27)/t12-/m1/s1
InChIKeyLVXZSEGYCAIVFJ-GFCCVEGCSA-N
MW402.42 g/mol
LogP4.86
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751291) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751291
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]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)c3F)ncnc12
InChIInChI=1S/C21H21F3N4O/c1-11-17-15(9-28(20(11)29)21(3)7-8-21)19(26-10-25-17)27-12(2)13-5-4-6-14(16(13)22)18(23)24/h4-6,9-10,12,18H,7-8H2,1-3H3,(H,25,26,27)/t12-/m1/s1
InChIKeyLVXZSEGYCAIVFJ-GFCCVEGCSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138751291) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]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)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]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)c3F)ncnc12.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is LVXZSEGYCAIVFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-11-17-15(9-28(20(11)29)21(3)7-8-21)19(26-10-25-17)27-12(2)13-5-4-6-14(16(13)22)18(23)24/h4-6,9-10,12,18H,7-8H2,1-3H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 402.42 g/mol, XLogP of 4.86, 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-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).