N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine

C24H17F3N6O2S — CID 56928388

IUPACN-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc2cc([C@@H](Nc3ncnc4cccnc34)C(F)(F)F)c(-c3cccnc3)nc12
InChIInChI=1S/C24H17F3N6O2S/c1-36(34,35)18-8-2-5-14-11-16(19(32-20(14)18)15-6-3-9-28-12-15)22(24(25,26)27)33-23-21-17(30-13-31-23)7-4-10-29-21/h2-13,22H,1H3,(H,30,31,33)/t22-/m1/s1
InChIKeyICIBONXBUUDLGI-JOCHJYFZSA-N
MW510.50 g/mol
LogP4.75
Rot. Bonds5

About N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 56928388) has the molecular formula C24H17F3N6O2S and a molecular weight of 510.50 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID56928388
Molecular FormulaC24H17F3N6O2S
Molecular Weight510.50 g/mol
Exact Mass510.11
IUPAC NameN-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc2cc([C@@H](Nc3ncnc4cccnc34)C(F)(F)F)c(-c3cccnc3)nc12
InChIInChI=1S/C24H17F3N6O2S/c1-36(34,35)18-8-2-5-14-11-16(19(32-20(14)18)15-6-3-9-28-12-15)22(24(25,26)27)33-23-21-17(30-13-31-23)7-4-10-29-21/h2-13,22H,1H3,(H,30,31,33)/t22-/m1/s1
InChIKeyICIBONXBUUDLGI-JOCHJYFZSA-N
XLogP4.75
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.75
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-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 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) is N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine is CS(=O)(=O)c1cccc2cc([C@@H](Nc3ncnc4cccnc34)C(F)(F)F)c(-c3cccnc3)nc12.
What is the InChIKey of N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is ICIBONXBUUDLGI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H17F3N6O2S/c1-36(34,35)18-8-2-5-14-11-16(19(32-20(14)18)15-6-3-9-28-12-15)22(24(25,26)27)33-23-21-17(30-13-31-23)7-4-10-29-21/h2-13,22H,1H3,(H,30,31,33)/t22-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 510.50 g/mol, XLogP of 4.75, 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-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56928388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).