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

C23H23F3N4O — CID 138751159

IUPAC8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c(C3CC3)c(=O)n(C3(C)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H23F3N4O/c1-12(14-4-3-5-15(18(14)24)20(25)26)29-21-16-10-30(23(2)8-9-23)22(31)17(13-6-7-13)19(16)27-11-28-21/h3-5,10-13,20H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyUOXWDWUPZZZBOI-GFCCVEGCSA-N
MW428.46 g/mol
LogP5.43
Rot. Bonds6

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

8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751159) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751159
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c(C3CC3)c(=O)n(C3(C)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H23F3N4O/c1-12(14-4-3-5-15(18(14)24)20(25)26)29-21-16-10-30(23(2)8-9-23)22(31)17(13-6-7-13)19(16)27-11-28-21/h3-5,10-13,20H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyUOXWDWUPZZZBOI-GFCCVEGCSA-N
XLogP5.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-162
CID 138750590

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138751159) is 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2c(C3CC3)c(=O)n(C3(C)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is UOXWDWUPZZZBOI-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-12(14-4-3-5-15(18(14)24)20(25)26)29-21-16-10-30(23(2)8-9-23)22(31)17(13-6-7-13)19(16)27-11-28-21/h3-5,10-13,20H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 428.46 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).