2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine

C18H16N6 — CID 4975424

IUPAC2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
SMILESCn1ncc2c(Nc3ccccc3Nc3ccccc3)ncnc21
InChIInChI=1S/C18H16N6/c1-24-18-14(11-21-24)17(19-12-20-18)23-16-10-6-5-9-15(16)22-13-7-3-2-4-8-13/h2-12,22H,1H3,(H,19,20,23)
InChIKeyWKYPVKTZORQMSA-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.85
Rot. Bonds4

About 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine

2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine (PubChem CID 4975424) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
PubChem CID4975424
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
SMILESCn1ncc2c(Nc3ccccc3Nc3ccccc3)ncnc21
InChIInChI=1S/C18H16N6/c1-24-18-14(11-21-24)17(19-12-20-18)23-16-10-6-5-9-15(16)22-13-7-3-2-4-8-13/h2-12,22H,1H3,(H,19,20,23)
InChIKeyWKYPVKTZORQMSA-UHFFFAOYSA-N
XLogP3.85
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-(2-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110875195
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338
1-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22590091
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile
CID 110875226
1-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434849
1-methyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 43543834
N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110434831
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
1-methyl-4-N-(2-methylphenyl)-6-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 163331024
N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 65027355
1-methyl-N-[1-(2-methylphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 42889435
1-methyl-N-(3-methylbutan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 43088482

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine?
The IUPAC name of 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine (CID 4975424) is 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine is Cn1ncc2c(Nc3ccccc3Nc3ccccc3)ncnc21.
What is the InChIKey of 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine?
The InChIKey is WKYPVKTZORQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-24-18-14(11-21-24)17(19-12-20-18)23-16-10-6-5-9-15(16)22-13-7-3-2-4-8-13/h2-12,22H,1H3,(H,19,20,23).
What are the key properties of 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine?
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine has a molecular weight of 316.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 4975424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).