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

C25H19F3N6O3S — CID 56928704

IUPACN-[(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
SMILESCc1c(-c2nc3c(S(C)(=O)=O)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)ccc[n+]1[O-]
InChIInChI=1S/C25H19F3N6O3S/c1-14-16(7-5-11-34(14)35)21-17(12-15-6-3-9-19(20(15)32-21)38(2,36)37)23(25(26,27)28)33-24-22-18(30-13-31-24)8-4-10-29-22/h3-13,23H,1-2H3,(H,30,31,33)/t23-/m1/s1
InChIKeyFHMODPSQJQJNMP-HSZRJFAPSA-N
MW540.53 g/mol
LogP4.30
Rot. Bonds5

About 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

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 (PubChem CID 56928704) has the molecular formula C25H19F3N6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID56928704
Molecular FormulaC25H19F3N6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC NameN-[(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
SMILESCc1c(-c2nc3c(S(C)(=O)=O)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)ccc[n+]1[O-]
InChIInChI=1S/C25H19F3N6O3S/c1-14-16(7-5-11-34(14)35)21-17(12-15-6-3-9-19(20(15)32-21)38(2,36)37)23(25(26,27)28)33-24-22-18(30-13-31-24)8-4-10-29-22/h3-13,23H,1-2H3,(H,30,31,33)/t23-/m1/s1
InChIKeyFHMODPSQJQJNMP-HSZRJFAPSA-N
XLogP4.30
TPSA124.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2nc3c(S(C)(=O)=O)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)ccc[n+]1[O-].
What is the InChIKey of 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?
The InChIKey is FHMODPSQJQJNMP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19F3N6O3S/c1-14-16(7-5-11-34(14)35)21-17(12-15-6-3-9-19(20(15)32-21)38(2,36)37)23(25(26,27)28)33-24-22-18(30-13-31-24)8-4-10-29-22/h3-13,23H,1-2H3,(H,30,31,33)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.53 g/mol, XLogP of 4.30, 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-1-oxidopyridin-1-ium-3-yl)-8-methylsulfonylquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56928704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).