4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C17H18ClFN6 — CID 42669507

IUPAC4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NC3CCCC3)nc(-c3ccc(F)c(Cl)c3)c2c1N
InChIInChI=1S/C17H18ClFN6/c1-25-15(20)13-14(9-6-7-12(19)11(18)8-9)22-17(23-16(13)24-25)21-10-4-2-3-5-10/h6-8,10H,2-5,20H2,1H3,(H,21,23,24)
InChIKeyYHGNSBARFXMZLF-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.76
Rot. Bonds3

About 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669507) has the molecular formula C17H18ClFN6 and a molecular weight of 360.82 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669507
Molecular FormulaC17H18ClFN6
Molecular Weight360.82 g/mol
Exact Mass360.13
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NC3CCCC3)nc(-c3ccc(F)c(Cl)c3)c2c1N
InChIInChI=1S/C17H18ClFN6/c1-25-15(20)13-14(9-6-7-12(19)11(18)8-9)22-17(23-16(13)24-25)21-10-4-2-3-5-10/h6-8,10H,2-5,20H2,1H3,(H,21,23,24)
InChIKeyYHGNSBARFXMZLF-UHFFFAOYSA-N
XLogP3.76
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669507) is 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is Cn1nc2nc(NC3CCCC3)nc(-c3ccc(F)c(Cl)c3)c2c1N.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is YHGNSBARFXMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6/c1-25-15(20)13-14(9-6-7-12(19)11(18)8-9)22-17(23-16(13)24-25)21-10-4-2-3-5-10/h6-8,10H,2-5,20H2,1H3,(H,21,23,24).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 360.82 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).