8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine

C23H23F4N5O3 — CID 135181438

IUPAC8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCOC4)nc3c(N3CC(F)(F)C3)n2)c1F
InChIInChI=1S/C23H23F4N5O3/c1-33-15-7-16(34-2)19(25)17(18(15)24)14-6-12-8-28-22(29-13-4-3-5-35-9-13)31-20(12)21(30-14)32-10-23(26,27)11-32/h6-8,13H,3-5,9-11H2,1-2H3,(H,28,29,31)/t13-/m0/s1
InChIKeyGLLBCEKFQPENCB-ZDUSSCGKSA-N
MW493.46 g/mol
LogP4.03
Rot. Bonds6

About 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine

8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 135181438) has the molecular formula C23H23F4N5O3 and a molecular weight of 493.46 g/mol. Its IUPAC name is 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine
PubChem CID135181438
Molecular FormulaC23H23F4N5O3
Molecular Weight493.46 g/mol
Exact Mass493.17
IUPAC Name8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCOC4)nc3c(N3CC(F)(F)C3)n2)c1F
InChIInChI=1S/C23H23F4N5O3/c1-33-15-7-16(34-2)19(25)17(18(15)24)14-6-12-8-28-22(29-13-4-3-5-35-9-13)31-20(12)21(30-14)32-10-23(26,27)11-32/h6-8,13H,3-5,9-11H2,1-2H3,(H,28,29,31)/t13-/m0/s1
InChIKeyGLLBCEKFQPENCB-ZDUSSCGKSA-N
XLogP4.03
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine with MolForge

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Related Compounds

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine
CID 175932298
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180256
2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol
CID 135180453
3-N-[6-(2,6-difluoro-3-methoxy-5-methylphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine
CID 135180734
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180421
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180770
8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135181175
N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135180787
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180995
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180933
N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,6-dimethylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135180799
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 167578341

Frequently Asked Questions

What is the IUPAC name of 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine (CID 135181438) is 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine is COc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCOC4)nc3c(N3CC(F)(F)C3)n2)c1F.
What is the InChIKey of 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is GLLBCEKFQPENCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F4N5O3/c1-33-15-7-16(34-2)19(25)17(18(15)24)14-6-12-8-28-22(29-13-4-3-5-35-9-13)31-20(12)21(30-14)32-10-23(26,27)11-32/h6-8,13H,3-5,9-11H2,1-2H3,(H,28,29,31)/t13-/m0/s1.
What are the key properties of 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine?
8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 493.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 135181438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).