4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C21H19ClN6O — CID 42808018

IUPAC4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(NC4CC4)nc(-c4ccc(Cl)cc4)c3c2N)cc1
InChIInChI=1S/C21H19ClN6O/c1-29-16-10-8-15(9-11-16)28-19(23)17-18(12-2-4-13(22)5-3-12)25-21(24-14-6-7-14)26-20(17)27-28/h2-5,8-11,14H,6-7,23H2,1H3,(H,24,26,27)
InChIKeyKWWYRBYCUBGONX-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.30
Rot. Bonds5

About 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42808018) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42808018
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(NC4CC4)nc(-c4ccc(Cl)cc4)c3c2N)cc1
InChIInChI=1S/C21H19ClN6O/c1-29-16-10-8-15(9-11-16)28-19(23)17-18(12-2-4-13(22)5-3-12)25-21(24-14-6-7-14)26-20(17)27-28/h2-5,8-11,14H,6-7,23H2,1H3,(H,24,26,27)
InChIKeyKWWYRBYCUBGONX-UHFFFAOYSA-N
XLogP4.30
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669251
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807784
6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807758
6-N-[2-(dimethylamino)ethyl]-2,4-bis(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667574
2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668036
2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667587
2-(4-methoxyphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93128101
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667600
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668636
4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669507
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297649
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807941

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42808018) is 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-n2nc3nc(NC4CC4)nc(-c4ccc(Cl)cc4)c3c2N)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is KWWYRBYCUBGONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-29-16-10-8-15(9-11-16)28-19(23)17-18(12-2-4-13(22)5-3-12)25-21(24-14-6-7-14)26-20(17)27-28/h2-5,8-11,14H,6-7,23H2,1H3,(H,24,26,27).
What are the key properties of 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 406.88 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42808018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).