N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

C25H19F3N6O2S — CID 118072069

IUPACN-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1ncccc1-c1nc2ccc(S(C)(=O)=O)cc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C25H19F3N6O2S/c1-14-17(5-3-9-29-14)21-18(12-15-11-16(37(2,35)36)7-8-19(15)33-21)23(25(26,27)28)34-24-22-20(31-13-32-24)6-4-10-30-22/h3-13,23H,1-2H3,(H,31,32,34)/t23-/m1/s1
InChIKeyXVANMBXJRKJJGF-HSZRJFAPSA-N
MW524.53 g/mol
LogP5.06
Rot. Bonds5

About N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 118072069) has the molecular formula C25H19F3N6O2S and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID118072069
Molecular FormulaC25H19F3N6O2S
Molecular Weight524.53 g/mol
Exact Mass524.12
IUPAC NameN-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1ncccc1-c1nc2ccc(S(C)(=O)=O)cc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C25H19F3N6O2S/c1-14-17(5-3-9-29-14)21-18(12-15-11-16(37(2,35)36)7-8-19(15)33-21)23(25(26,27)28)34-24-22-20(31-13-32-24)6-4-10-30-22/h3-13,23H,1-2H3,(H,31,32,34)/t23-/m1/s1
InChIKeyXVANMBXJRKJJGF-HSZRJFAPSA-N
XLogP5.06
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-(5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl)pyridine-3-sulfonamide
CID 51030730
4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
3-[1-(4-Methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazol-2-yl]-quinoline
CID 10693269
6-(3-methylsulfonylphenyl)-N2-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-N4-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 45107836
4-[[[6-(6-Fluoro-3-pyridyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773659
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-6-methylsulfanylpyrido[3,4-d]pyrimidin-4-amine
CID 146197334
4-(4-Quinolin-6-ylsulfonylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
CID 44246438
N-benzyl-2-imidazol-1-yl-6-methylsulfonylquinazolin-4-amine;dihydrochloride
CID 45261621
N-(3-methylsulfonylphenyl)-8-pyridin-4-yl-1,5-naphthyridin-2-amine
CID 145962651
methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155518569
7-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155566377
6-(5-methyl-2-pyridinyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033013

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 118072069) is N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is Cc1ncccc1-c1nc2ccc(S(C)(=O)=O)cc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F.
What is the InChIKey of N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is XVANMBXJRKJJGF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19F3N6O2S/c1-14-17(5-3-9-29-14)21-18(12-15-11-16(37(2,35)36)7-8-19(15)33-21)23(25(26,27)28)34-24-22-20(31-13-32-24)6-4-10-30-22/h3-13,23H,1-2H3,(H,31,32,34)/t23-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 524.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-6-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118072069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).