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

C24H28F2N6O3 — CID 135180734

IUPAC3-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
SMILESCOc1cc(C)c(F)c(-c2cc3cnc(NC4COCCC4N)nc3c(N3CC(OC)C3)n2)c1F
InChIInChI=1S/C24H28F2N6O3/c1-12-6-18(34-3)21(26)19(20(12)25)16-7-13-8-28-24(30-17-11-35-5-4-15(17)27)31-22(13)23(29-16)32-9-14(10-32)33-2/h6-8,14-15,17H,4-5,9-11,27H2,1-3H3,(H,28,30,31)
InChIKeyZMNKDTFVHWNSEJ-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.65
Rot. Bonds6

About 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

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 (PubChem CID 135180734) has the molecular formula C24H28F2N6O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID135180734
Molecular FormulaC24H28F2N6O3
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC Name3-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
SMILESCOc1cc(C)c(F)c(-c2cc3cnc(NC4COCCC4N)nc3c(N3CC(OC)C3)n2)c1F
InChIInChI=1S/C24H28F2N6O3/c1-12-6-18(34-3)21(26)19(20(12)25)16-7-13-8-28-24(30-17-11-35-5-4-15(17)27)31-22(13)23(29-16)32-9-14(10-32)33-2/h6-8,14-15,17H,4-5,9-11,27H2,1-3H3,(H,28,30,31)
InChIKeyZMNKDTFVHWNSEJ-UHFFFAOYSA-N
XLogP2.65
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide
CID 139396173
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-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
1-[(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]but-3-en-2-one;1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidine-3-carbonitrile;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(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]but-3-en-2-one
CID 162115145
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxan-4-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385503
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 155889479
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385284
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385432
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(F)c(-c2cc3cnc(NC4COCCC4N)nc3c(N3CC(OC)C3)n2)c1F.
What is the InChIKey of 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?
The InChIKey is ZMNKDTFVHWNSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O3/c1-12-6-18(34-3)21(26)19(20(12)25)16-7-13-8-28-24(30-17-11-35-5-4-15(17)27)31-22(13)23(29-16)32-9-14(10-32)33-2/h6-8,14-15,17H,4-5,9-11,27H2,1-3H3,(H,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 486.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135180734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).