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

C18H24ClN7O — CID 155428819

IUPAC6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2nc(NCC(C)(C)N)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C18H24ClN7O/c1-18(2,20)10-22-17-24-15(12-9-23-26(3)16(12)25-17)21-8-11-5-6-14(27-4)13(19)7-11/h5-7,9H,8,10,20H2,1-4H3,(H2,21,22,24,25)
InChIKeyIONAFTAFPNNMAP-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.79
Rot. Bonds7

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

6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155428819) has the molecular formula C18H24ClN7O and a molecular weight of 389.89 g/mol. Its IUPAC name is 6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155428819
Molecular FormulaC18H24ClN7O
Molecular Weight389.89 g/mol
Exact Mass389.17
IUPAC Name6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2nc(NCC(C)(C)N)nc3c2cnn3C)cc1Cl
InChIInChI=1S/C18H24ClN7O/c1-18(2,20)10-22-17-24-15(12-9-23-26(3)16(12)25-17)21-8-11-5-6-14(27-4)13(19)7-11/h5-7,9H,8,10,20H2,1-4H3,(H2,21,22,24,25)
InChIKeyIONAFTAFPNNMAP-UHFFFAOYSA-N
XLogP2.79
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155428819) is 6-N-(2-amino-2-methylpropyl)-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-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(CNc2nc(NCC(C)(C)N)nc3c2cnn3C)cc1Cl.
What is the InChIKey of 6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is IONAFTAFPNNMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O/c1-18(2,20)10-22-17-24-15(12-9-23-26(3)16(12)25-17)21-8-11-5-6-14(27-4)13(19)7-11/h5-7,9H,8,10,20H2,1-4H3,(H2,21,22,24,25).
What are the key properties of 6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 389.89 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155428819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).