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

C19H17FN6S — CID 42668373

IUPAC6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3cccs3)nc(NCC3CC3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C19H17FN6S/c20-12-3-1-4-13(9-12)26-17(21)15-16(14-5-2-8-27-14)23-19(24-18(15)25-26)22-10-11-6-7-11/h1-5,8-9,11H,6-7,10,21H2,(H,22,24,25)
InChIKeyQHWDFNOYTVGJOY-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.09
Rot. Bonds5

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

6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668373) has the molecular formula C19H17FN6S and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668373
Molecular FormulaC19H17FN6S
Molecular Weight380.45 g/mol
Exact Mass380.12
IUPAC Name6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3cccs3)nc(NCC3CC3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C19H17FN6S/c20-12-3-1-4-13(9-12)26-17(21)15-16(14-5-2-8-27-14)23-19(24-18(15)25-26)22-10-11-6-7-11/h1-5,8-9,11H,6-7,10,21H2,(H,22,24,25)
InChIKeyQHWDFNOYTVGJOY-UHFFFAOYSA-N
XLogP4.09
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667787
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297361
6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668202
4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668511
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668863
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668068
4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668757
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808067
6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807758
4-(2,4-difluorophenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808305
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807960
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668159

Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668373) is 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3cccs3)nc(NCC3CC3)nc2nn1-c1cccc(F)c1.
What is the InChIKey of 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is QHWDFNOYTVGJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6S/c20-12-3-1-4-13(9-12)26-17(21)15-16(14-5-2-8-27-14)23-19(24-18(15)25-26)22-10-11-6-7-11/h1-5,8-9,11H,6-7,10,21H2,(H,22,24,25).
What are the key properties of 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 380.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).