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

C16H20ClN7O — CID 155414195

IUPAC6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C16H20ClN7O/c1-24-15-11(9-21-24)14(22-16(23-15)19-6-5-18)20-8-10-3-4-13(25-2)12(17)7-10/h3-4,7,9H,5-6,8,18H2,1-2H3,(H2,19,20,22,23)
InChIKeyAWJRGJDWDSIBEM-UHFFFAOYSA-N
MW361.84 g/mol
LogP2.01
Rot. Bonds7

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

6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414195) has the molecular formula C16H20ClN7O and a molecular weight of 361.84 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414195
Molecular FormulaC16H20ClN7O
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C16H20ClN7O/c1-24-15-11(9-21-24)14(22-16(23-15)19-6-5-18)20-8-10-3-4-13(25-2)12(17)7-10/h3-4,7,9H,5-6,8,18H2,1-2H3,(H2,19,20,22,23)
InChIKeyAWJRGJDWDSIBEM-UHFFFAOYSA-N
XLogP2.01
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 52.01
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)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414195) is 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-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)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1Cl.
What is the InChIKey of 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is AWJRGJDWDSIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O/c1-24-15-11(9-21-24)14(22-16(23-15)19-6-5-18)20-8-10-3-4-13(25-2)12(17)7-10/h3-4,7,9H,5-6,8,18H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 361.84 g/mol, XLogP of 2.01, 7 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)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).