N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine

C24H16ClF3N6 — CID 56929570

IUPACN-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1ccncc1-c1nc2c(Cl)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C24H16ClF3N6/c1-13-7-9-29-11-16(13)20-15(10-14-4-2-5-17(25)19(14)33-20)22(24(26,27)28)34-23-21-18(31-12-32-23)6-3-8-30-21/h2-12,22H,1H3,(H,31,32,34)/t22-/m1/s1
InChIKeyQTJPGBSSOQOAIE-JOCHJYFZSA-N
MW480.88 g/mol
LogP6.31
Rot. Bonds4

About N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 56929570) has the molecular formula C24H16ClF3N6 and a molecular weight of 480.88 g/mol. Its IUPAC name is N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID56929570
Molecular FormulaC24H16ClF3N6
Molecular Weight480.88 g/mol
Exact Mass480.11
IUPAC NameN-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1ccncc1-c1nc2c(Cl)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C24H16ClF3N6/c1-13-7-9-29-11-16(13)20-15(10-14-4-2-5-17(25)19(14)33-20)22(24(26,27)28)34-23-21-18(31-12-32-23)6-3-8-30-21/h2-12,22H,1H3,(H,31,32,34)/t22-/m1/s1
InChIKeyQTJPGBSSOQOAIE-JOCHJYFZSA-N
XLogP6.31
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 56929570) is N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine is Cc1ccncc1-c1nc2c(Cl)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F.
What is the InChIKey of N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is QTJPGBSSOQOAIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H16ClF3N6/c1-13-7-9-29-11-16(13)20-15(10-14-4-2-5-17(25)19(14)33-20)22(24(26,27)28)34-23-21-18(31-12-32-23)6-3-8-30-21/h2-12,22H,1H3,(H,31,32,34)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 480.88 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[8-chloro-2-(4-methyl-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56929570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).