6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C15H13ClF3N5 — CID 131801461

IUPAC6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(Cl)nc2c1cnn2C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1
InChIKeyZYAUUUUKFRDVKN-MRVPVSSYSA-N
MW355.75 g/mol
LogP4.21
Rot. Bonds3

About 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 131801461) has the molecular formula C15H13ClF3N5 and a molecular weight of 355.75 g/mol. Its IUPAC name is 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID131801461
Molecular FormulaC15H13ClF3N5
Molecular Weight355.75 g/mol
Exact Mass355.08
IUPAC Name6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(Cl)nc2c1cnn2C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1
InChIKeyZYAUUUUKFRDVKN-MRVPVSSYSA-N
XLogP4.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 131801461) is 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is C[C@@H](Nc1nc(Cl)nc2c1cnn2C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZYAUUUUKFRDVKN-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1.
What are the key properties of 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 355.75 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 131801461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).