N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H17N5O2 — CID 1304420

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIInChI=1S/C20H17N5O2/c1-13-3-2-4-15(7-13)25-20-16(10-24-25)19(22-11-23-20)21-9-14-5-6-17-18(8-14)27-12-26-17/h2-8,10-11H,9,12H2,1H3,(H,21,22,23)
InChIKeyIRLOMICYHIARJL-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.46
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 1304420) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID1304420
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIInChI=1S/C20H17N5O2/c1-13-3-2-4-15(7-13)25-20-16(10-24-25)19(22-11-23-20)21-9-14-5-6-17-18(8-14)27-12-26-17/h2-8,10-11H,9,12H2,1H3,(H,21,22,23)
InChIKeyIRLOMICYHIARJL-UHFFFAOYSA-N
XLogP3.46
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Unii-XX8E5WP7FS
CID 118009787
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905153
3-Methoxy-4-hydroxybenzaldehyde [1-(phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazone
CID 3805075
5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 68106001
3-(3,4-dimethoxyphenyl)-N5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 145996543
Ret-IN-3
CID 146018674
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
N-(1-Benzyl-1H-indazol-5-yl)-6,7-dimethoxyquinazolin-4-amine
CID 44279443
7-(1,3-Benzodioxol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44531722
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
1-isopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905343
FgGpmk1-IN-1
CID 135558907

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 1304420) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IRLOMICYHIARJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-3-2-4-15(7-13)25-20-16(10-24-25)19(22-11-23-20)21-9-14-5-6-17-18(8-14)27-12-26-17/h2-8,10-11H,9,12H2,1H3,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 359.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 1304420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).