N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine

C18H18F3N5S — CID 134587701

IUPACN,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(N(C)C2(c3ccc(SC(F)(F)F)cc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C18H18F3N5S/c1-11-23-15(14-10-22-26(3)16(14)24-11)25(2)17(8-9-17)12-4-6-13(7-5-12)27-18(19,20)21/h4-7,10H,8-9H2,1-3H3
InChIKeyLKJXAKTUBWVXCN-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.41
Rot. Bonds4

About N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine

N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 134587701) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID134587701
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC NameN,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(N(C)C2(c3ccc(SC(F)(F)F)cc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C18H18F3N5S/c1-11-23-15(14-10-22-26(3)16(14)24-11)25(2)17(8-9-17)12-4-6-13(7-5-12)27-18(19,20)21/h4-7,10H,8-9H2,1-3H3
InChIKeyLKJXAKTUBWVXCN-UHFFFAOYSA-N
XLogP4.41
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine (CID 134587701) is N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine is Cc1nc(N(C)C2(c3ccc(SC(F)(F)F)cc3)CC2)c2cnn(C)c2n1.
What is the InChIKey of N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is LKJXAKTUBWVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c1-11-23-15(14-10-22-26(3)16(14)24-11)25(2)17(8-9-17)12-4-6-13(7-5-12)27-18(19,20)21/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine?
N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 393.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,6-trimethyl-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 134587701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).