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

C17H20ClN7O — CID 155414591

IUPAC6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)ccc1Cl
InChIInChI=1S/C17H20ClN7O/c1-25-15-11(8-21-25)14(22-10-3-4-12(18)13(7-10)26-2)23-16(24-15)20-9-17(19)5-6-17/h3-4,7-8H,5-6,9,19H2,1-2H3,(H2,20,22,23,24)
InChIKeyZEBRDVWHBJXIBX-UHFFFAOYSA-N
MW373.85 g/mol
LogP2.67
Rot. Bonds6

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

6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414591) has the molecular formula C17H20ClN7O and a molecular weight of 373.85 g/mol. Its IUPAC name is 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414591
Molecular FormulaC17H20ClN7O
Molecular Weight373.85 g/mol
Exact Mass373.14
IUPAC Name6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)ccc1Cl
InChIInChI=1S/C17H20ClN7O/c1-25-15-11(8-21-25)14(22-10-3-4-12(18)13(7-10)26-2)23-16(24-15)20-9-17(19)5-6-17/h3-4,7-8H,5-6,9,19H2,1-2H3,(H2,20,22,23,24)
InChIKeyZEBRDVWHBJXIBX-UHFFFAOYSA-N
XLogP2.67
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414591) is 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1cc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)ccc1Cl.
What is the InChIKey of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is ZEBRDVWHBJXIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O/c1-25-15-11(8-21-25)14(22-10-3-4-12(18)13(7-10)26-2)23-16(24-15)20-9-17(19)5-6-17/h3-4,7-8H,5-6,9,19H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 373.85 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).