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

C22H22F4N4O2 — CID 138751111

IUPAC4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H22F4N4O2/c1-12(15-4-3-5-17(20(15)23)22(24,25)26)27-21-16-11-30(14-6-8-32-9-7-14)19(31)10-18(16)28-13(2)29-21/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyWZWBSPDLOXVJLE-GFCCVEGCSA-N
MW450.44 g/mol
LogP4.78
Rot. Bonds4

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

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751111) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751111
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H22F4N4O2/c1-12(15-4-3-5-17(20(15)23)22(24,25)26)27-21-16-11-30(14-6-8-32-9-7-14)19(31)10-18(16)28-13(2)29-21/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyWZWBSPDLOXVJLE-GFCCVEGCSA-N
XLogP4.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10829487, Example I-130
CID 138751034
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
US10829487, Example I-43
CID 138750575

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 138751111) is 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]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)F)c2F)c2cn(C3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is WZWBSPDLOXVJLE-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-12(15-4-3-5-17(20(15)23)22(24,25)26)27-21-16-11-30(14-6-8-32-9-7-14)19(31)10-18(16)28-13(2)29-21/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 450.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).