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

C22H23F3N4O2 — CID 138750778

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O2/c1-12(15-4-3-5-16(20(15)23)21(24)25)26-22-17-11-29(14-6-8-31-9-7-14)19(30)10-18(17)27-13(2)28-22/h3-5,10-12,14,21H,6-9H2,1-2H3,(H,26,27,28)/t12-/m1/s1
InChIKeyXVBIRTPPRYRRNK-GFCCVEGCSA-N
MW432.45 g/mol
LogP4.70
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750778) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750778
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O2/c1-12(15-4-3-5-16(20(15)23)21(24)25)26-22-17-11-29(14-6-8-31-9-7-14)19(30)10-18(17)27-13(2)28-22/h3-5,10-12,14,21H,6-9H2,1-2H3,(H,26,27,28)/t12-/m1/s1
InChIKeyXVBIRTPPRYRRNK-GFCCVEGCSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10829487, Example I-130
CID 138751034
1-(3-ethoxypropyl)-N-(4-fluorobenzyl)-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 4267684
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 138750778) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is XVBIRTPPRYRRNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-12(15-4-3-5-16(20(15)23)21(24)25)26-22-17-11-29(14-6-8-31-9-7-14)19(30)10-18(17)27-13(2)28-22/h3-5,10-12,14,21H,6-9H2,1-2H3,(H,26,27,28)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 432.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).