3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one

C25H19F3N6O3S — CID 140673539

IUPAC3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one
SMILESCc1cc[nH]c(=O)c1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@H](c1nc(N)c2ncccc2n1)C(F)(F)F
InChIInChI=1S/C25H19F3N6O3S/c1-12-8-10-31-24(35)17(12)20-14(11-13-5-3-7-16(19(13)33-20)38(2,36)37)18(25(26,27)28)23-32-15-6-4-9-30-21(15)22(29)34-23/h3-11,18H,1-2H3,(H,31,35)(H2,29,32,34)/t18-/m1/s1
InChIKeyNCQLTLYGRDVYOV-GOSISDBHSA-N
MW540.53 g/mol
LogP3.92
Rot. Bonds4

About 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one

3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one (PubChem CID 140673539) has the molecular formula C25H19F3N6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one
PubChem CID140673539
Molecular FormulaC25H19F3N6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Name3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one
SMILESCc1cc[nH]c(=O)c1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@H](c1nc(N)c2ncccc2n1)C(F)(F)F
InChIInChI=1S/C25H19F3N6O3S/c1-12-8-10-31-24(35)17(12)20-14(11-13-5-3-7-16(19(13)33-20)38(2,36)37)18(25(26,27)28)23-32-15-6-4-9-30-21(15)22(29)34-23/h3-11,18H,1-2H3,(H,31,35)(H2,29,32,34)/t18-/m1/s1
InChIKeyNCQLTLYGRDVYOV-GOSISDBHSA-N
XLogP3.92
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one with MolForge

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Related Compounds

2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122444941
2-amino-8-methylsulfonyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122445001
US10023557, Example 15
CID 118213052
US10023557, Example 14
CID 118665164
N-[(1R)-2,2,2-trifluoro-1-[2-(2-methylpyridin-3-yl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
CID 56928286
N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine
CID 56928388
N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-1-oxidopyridin-1-ium-3-yl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
CID 56928704
4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515550
2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 68205139
N-[(6-fluoro-2-pyridinyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylquinazolin-4-amine
CID 68205156
N-[(5-fluoro-2-pyridinyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylquinazolin-4-amine
CID 68205166
2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 68205167

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one (CID 140673539) is 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one is Cc1cc[nH]c(=O)c1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@H](c1nc(N)c2ncccc2n1)C(F)(F)F.
What is the InChIKey of 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one?
The InChIKey is NCQLTLYGRDVYOV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H19F3N6O3S/c1-12-8-10-31-24(35)17(12)20-14(11-13-5-3-7-16(19(13)33-20)38(2,36)37)18(25(26,27)28)23-32-15-6-4-9-30-21(15)22(29)34-23/h3-11,18H,1-2H3,(H,31,35)(H2,29,32,34)/t18-/m1/s1.
What are the key properties of 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one?
3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one has a molecular weight of 540.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-(4-aminopyrido[3,2-d]pyrimidin-2-yl)-2,2,2-trifluoroethyl]-8-methylsulfonylquinolin-2-yl]-4-methyl-1H-pyridin-2-one is sourced from PubChem (CID 140673539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).