1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine

C17H16F3N5S — CID 134587663

IUPAC1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NC2(c3ccc(SC(F)(F)F)cc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C17H16F3N5S/c1-10-22-14(13-9-21-25(2)15(13)23-10)24-16(7-8-16)11-3-5-12(6-4-11)26-17(18,19)20/h3-6,9H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyTZIIVJMNZFTMKG-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.38
Rot. Bonds4

About 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine

1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 134587663) has the molecular formula C17H16F3N5S and a molecular weight of 379.41 g/mol. Its IUPAC name is 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID134587663
Molecular FormulaC17H16F3N5S
Molecular Weight379.41 g/mol
Exact Mass379.11
IUPAC Name1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NC2(c3ccc(SC(F)(F)F)cc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C17H16F3N5S/c1-10-22-14(13-9-21-25(2)15(13)23-10)24-16(7-8-16)11-3-5-12(6-4-11)26-17(18,19)20/h3-6,9H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyTZIIVJMNZFTMKG-UHFFFAOYSA-N
XLogP4.38
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 134587663) is 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nc(NC2(c3ccc(SC(F)(F)F)cc3)CC2)c2cnn(C)c2n1.
What is the InChIKey of 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is TZIIVJMNZFTMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5S/c1-10-22-14(13-9-21-25(2)15(13)23-10)24-16(7-8-16)11-3-5-12(6-4-11)26-17(18,19)20/h3-6,9H,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 379.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 134587663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).