6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

C18H13F3N6 — CID 71549763

IUPAC6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1nc(-c2ccccc2)nc2n[nH]c(Nc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27)
InChIKeyHYUDDHSPJFCULQ-UHFFFAOYSA-N
MW370.34 g/mol
LogP4.36
Rot. Bonds3

About 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 71549763) has the molecular formula C18H13F3N6 and a molecular weight of 370.34 g/mol. Its IUPAC name is 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID71549763
Molecular FormulaC18H13F3N6
Molecular Weight370.34 g/mol
Exact Mass370.12
IUPAC Name6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1nc(-c2ccccc2)nc2n[nH]c(Nc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27)
InChIKeyHYUDDHSPJFCULQ-UHFFFAOYSA-N
XLogP4.36
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 71549763) is 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is Nc1nc(-c2ccccc2)nc2n[nH]c(Nc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is HYUDDHSPJFCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27).
What are the key properties of 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 370.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 71549763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).