4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one

C25H19F3N6O3S — CID 140620320

IUPAC4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one
SMILESCc1cc[nH]c(=O)c1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C25H19F3N6O3S/c1-13-8-10-30-24(35)18(13)20-15(11-14-5-3-7-17(19(14)33-20)38(2,36)37)22(25(26,27)28)34-23-21-16(31-12-32-23)6-4-9-29-21/h3-12,22H,1-2H3,(H,30,35)(H,31,32,34)/t22-/m1/s1
InChIKeyXAQITQAJXBRMNZ-JOCHJYFZSA-N
MW540.53 g/mol
LogP4.36
Rot. Bonds5

About 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one

4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one (PubChem CID 140620320) has the molecular formula C25H19F3N6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one
PubChem CID140620320
Molecular FormulaC25H19F3N6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Name4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one
SMILESCc1cc[nH]c(=O)c1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F
InChIInChI=1S/C25H19F3N6O3S/c1-13-8-10-30-24(35)18(13)20-15(11-14-5-3-7-17(19(14)33-20)38(2,36)37)22(25(26,27)28)34-23-21-16(31-12-32-23)6-4-9-29-21/h3-12,22H,1-2H3,(H,30,35)(H,31,32,34)/t22-/m1/s1
InChIKeyXAQITQAJXBRMNZ-JOCHJYFZSA-N
XLogP4.36
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

N-(4-{[4-(Pyrazin-2-Yl)piperazin-1-Yl]carbonyl}phenyl)quinoline-8-Sulfonamide
CID 49854919
2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122444941
2-amino-8-methylsulfonyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122445001
US10030016, Example 8.12.7
CID 52932502
US10030016, Example 8.12.8
CID 68160538
US10030016, Example 7.14
CID 68160631
US10030016, Example 7.16
CID 68161091
US10030016, Example 7.15
CID 68161514
(3-Methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098971
6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
CID 169243075
US10023557, Example 15
CID 118213052
5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one
CID 52932236

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one (CID 140620320) is 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one is Cc1cc[nH]c(=O)c1-c1nc2c(S(C)(=O)=O)cccc2cc1[C@@H](Nc1ncnc2cccnc12)C(F)(F)F.
What is the InChIKey of 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one?
The InChIKey is XAQITQAJXBRMNZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F3N6O3S/c1-13-8-10-30-24(35)18(13)20-15(11-14-5-3-7-17(19(14)33-20)38(2,36)37)22(25(26,27)28)34-23-21-16(31-12-32-23)6-4-9-29-21/h3-12,22H,1-2H3,(H,30,35)(H,31,32,34)/t22-/m1/s1.
What are the key properties of 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one?
4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one has a molecular weight of 540.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[8-methylsulfonyl-3-[(1R)-2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 140620320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).