6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C15H18ClN7O — CID 155414679

IUPAC6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C15H18ClN7O/c1-23-14-10(8-19-23)13(21-15(22-14)18-6-5-17)20-9-3-4-12(24-2)11(16)7-9/h3-4,7-8H,5-6,17H2,1-2H3,(H2,18,20,21,22)
InChIKeyOVFCTMLXUQOIGN-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.14
Rot. Bonds6

About 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414679) has the molecular formula C15H18ClN7O and a molecular weight of 347.81 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414679
Molecular FormulaC15H18ClN7O
Molecular Weight347.81 g/mol
Exact Mass347.13
IUPAC Name6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C15H18ClN7O/c1-23-14-10(8-19-23)13(21-15(22-14)18-6-5-17)20-9-3-4-12(24-2)11(16)7-9/h3-4,7-8H,5-6,17H2,1-2H3,(H2,18,20,21,22)
InChIKeyOVFCTMLXUQOIGN-UHFFFAOYSA-N
XLogP2.14
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414679) is 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(Nc2nc(NCCN)nc3c2cnn3C)cc1Cl.
What is the InChIKey of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OVFCTMLXUQOIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O/c1-23-14-10(8-19-23)13(21-15(22-14)18-6-5-17)20-9-3-4-12(24-2)11(16)7-9/h3-4,7-8H,5-6,17H2,1-2H3,(H2,18,20,21,22).
What are the key properties of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 347.81 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).