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

C21H18ClFN6 — CID 42667787

IUPAC4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3Cl)nc(NCC3CC3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN6/c22-16-4-2-1-3-15(16)18-17-19(24)29(14-9-7-13(23)8-10-14)28-20(17)27-21(26-18)25-11-12-5-6-12/h1-4,7-10,12H,5-6,11,24H2,(H,25,27,28)
InChIKeyCFJCUOOAECRIGW-UHFFFAOYSA-N
MW408.87 g/mol
LogP4.68
Rot. Bonds5

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

4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667787) has the molecular formula C21H18ClFN6 and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667787
Molecular FormulaC21H18ClFN6
Molecular Weight408.87 g/mol
Exact Mass408.13
IUPAC Name4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3Cl)nc(NCC3CC3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN6/c22-16-4-2-1-3-15(16)18-17-19(24)29(14-9-7-13(23)8-10-14)28-20(17)27-21(26-18)25-11-12-5-6-12/h1-4,7-10,12H,5-6,11,24H2,(H,25,27,28)
InChIKeyCFJCUOOAECRIGW-UHFFFAOYSA-N
XLogP4.68
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667787) is 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccccc3Cl)nc(NCC3CC3)nc2nn1-c1ccc(F)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is CFJCUOOAECRIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6/c22-16-4-2-1-3-15(16)18-17-19(24)29(14-9-7-13(23)8-10-14)28-20(17)27-21(26-18)25-11-12-5-6-12/h1-4,7-10,12H,5-6,11,24H2,(H,25,27,28).
What are the key properties of 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 408.87 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).