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

C17H22ClN7O — CID 155414707

IUPAC6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(C(C)Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C17H22ClN7O/c1-10(11-4-5-14(26-3)13(18)8-11)22-15-12-9-21-25(2)16(12)24-17(23-15)20-7-6-19/h4-5,8-10H,6-7,19H2,1-3H3,(H2,20,22,23,24)
InChIKeyOKHVJTPRCBNCGW-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.57
Rot. Bonds7

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

6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414707) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414707
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(C(C)Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C17H22ClN7O/c1-10(11-4-5-14(26-3)13(18)8-11)22-15-12-9-21-25(2)16(12)24-17(23-15)20-7-6-19/h4-5,8-10H,6-7,19H2,1-3H3,(H2,20,22,23,24)
InChIKeyOKHVJTPRCBNCGW-UHFFFAOYSA-N
XLogP2.57
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.57
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-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414707) is 6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(C(C)Nc2nc(NCCN)nc3c2cnn3C)cc1Cl.
What is the InChIKey of 6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OKHVJTPRCBNCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O/c1-10(11-4-5-14(26-3)13(18)8-11)22-15-12-9-21-25(2)16(12)24-17(23-15)20-7-6-19/h4-5,8-10H,6-7,19H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 375.86 g/mol, XLogP of 2.57, 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-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).