4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C23H26N8O — CID 155011185

IUPAC4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CC(N(C)C)C2)c(Nc2nccc(-c3cnn4ccccc34)n2)cc1N
InChIInChI=1S/C23H26N8O/c1-29(2)15-13-30(14-15)21-11-22(32-3)17(24)10-19(21)28-23-25-8-7-18(27-23)16-12-26-31-9-5-4-6-20(16)31/h4-12,15H,13-14,24H2,1-3H3,(H,25,27,28)
InChIKeyZRSARPCEWMFUJL-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.88
Rot. Bonds6

About 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 155011185) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID155011185
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CC(N(C)C)C2)c(Nc2nccc(-c3cnn4ccccc34)n2)cc1N
InChIInChI=1S/C23H26N8O/c1-29(2)15-13-30(14-15)21-11-22(32-3)17(24)10-19(21)28-23-25-8-7-18(27-23)16-12-26-31-9-5-4-6-20(16)31/h4-12,15H,13-14,24H2,1-3H3,(H,25,27,28)
InChIKeyZRSARPCEWMFUJL-UHFFFAOYSA-N
XLogP2.88
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine
CID 154245636
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
CID 86677313
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 126667286
4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 86677317
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 121404172
N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 178015651
5-methoxy-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129143628
3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]benzonitrile
CID 155552177
N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine
CID 118351870
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine
CID 174839968
(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide
CID 167434903
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)benzene-1,3-diamine
CID 86677239

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 155011185) is 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is COc1cc(N2CC(N(C)C)C2)c(Nc2nccc(-c3cnn4ccccc34)n2)cc1N.
What is the InChIKey of 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is ZRSARPCEWMFUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-29(2)15-13-30(14-15)21-11-22(32-3)17(24)10-19(21)28-23-25-8-7-18(27-23)16-12-26-31-9-5-4-6-20(16)31/h4-12,15H,13-14,24H2,1-3H3,(H,25,27,28).
What are the key properties of 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 430.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 155011185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).