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

C17H22ClN7O — CID 155413805

IUPAC6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2nc(NCCN)nc3c2c(C)nn3C)cc1Cl
InChIInChI=1S/C17H22ClN7O/c1-10-14-15(21-9-11-4-5-13(26-3)12(18)8-11)22-17(20-7-6-19)23-16(14)25(2)24-10/h4-5,8H,6-7,9,19H2,1-3H3,(H2,20,21,22,23)
InChIKeyYDOHDRZCPVPCNA-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.32
Rot. Bonds7

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

6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155413805) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155413805
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2nc(NCCN)nc3c2c(C)nn3C)cc1Cl
InChIInChI=1S/C17H22ClN7O/c1-10-14-15(21-9-11-4-5-13(26-3)12(18)8-11)22-17(20-7-6-19)23-16(14)25(2)24-10/h4-5,8H,6-7,9,19H2,1-3H3,(H2,20,21,22,23)
InChIKeyYDOHDRZCPVPCNA-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499051
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
N-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 133378421
N-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79100066
6-N-(2-amino-3-methoxypropyl)-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155413950
2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
CID 21183886
5-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-2,6-dimethylpyrimidin-4-amine
CID 22640045
6-N-(2-aminoethyl)-4-N-(1-benzofuran-5-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414269
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155413805) is 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(CNc2nc(NCCN)nc3c2c(C)nn3C)cc1Cl.
What is the InChIKey of 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is YDOHDRZCPVPCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O/c1-10-14-15(21-9-11-4-5-13(26-3)12(18)8-11)22-17(20-7-6-19)23-16(14)25(2)24-10/h4-5,8H,6-7,9,19H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 375.86 g/mol, XLogP of 2.32, 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]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155413805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).