N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

C25H19F3N6O2S — CID 56928286

IUPACN-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1ncccc1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C25H19F3N6O2S/c1-14-16(7-4-10-29-14)21-17(12-15-6-3-9-19(20(15)33-21)37(2,35)36)23(25(26,27)28)34-24-22-18(31-13-32-24)8-5-11-30-22/h3-13,23H,1-2H3,(H,31,32,34)/t23-/m1/s1
InChIKeyOTXAAXUOFSGBPE-HSZRJFAPSA-N
MW524.53 g/mol
LogP5.06
Rot. Bonds5

About N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 56928286) 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)-8-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)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID56928286
Molecular FormulaC25H19F3N6O2S
Molecular Weight524.53 g/mol
Exact Mass524.12
IUPAC NameN-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1ncccc1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C25H19F3N6O2S/c1-14-16(7-4-10-29-14)21-17(12-15-6-3-9-19(20(15)33-21)37(2,35)36)23(25(26,27)28)34-24-22-18(31-13-32-24)8-5-11-30-22/h3-13,23H,1-2H3,(H,31,32,34)/t23-/m1/s1
InChIKeyOTXAAXUOFSGBPE-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-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)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 56928286) is N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-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)-8-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)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is Cc1ncccc1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F.
What is the InChIKey of N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is OTXAAXUOFSGBPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19F3N6O2S/c1-14-16(7-4-10-29-14)21-17(12-15-6-3-9-19(20(15)33-21)37(2,35)36)23(25(26,27)28)34-24-22-18(31-13-32-24)8-5-11-30-22/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)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[(1R)-2,2,2-trifluoro-1-[2-(2-methyl-3-pyridinyl)-8-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)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56928286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).