N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C14H17F3N6O2 — CID 118742577

IUPACN-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCc2c(CNc3ncccn3)n[nH]c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N6.C2HF3O2/c1-18-6-3-9-10(16-17-11(9)8-18)7-15-12-13-4-2-5-14-12;3-2(4,5)1(6)7/h2,4-5H,3,6-8H2,1H3,(H,16,17)(H,13,14,15);(H,6,7)
InChIKeyAFOJBAYVMYXGPD-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.43
Rot. Bonds3

About N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742577) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID118742577
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC NameN-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCc2c(CNc3ncccn3)n[nH]c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N6.C2HF3O2/c1-18-6-3-9-10(16-17-11(9)8-18)7-15-12-13-4-2-5-14-12;3-2(4,5)1(6)7/h2,4-5H,3,6-8H2,1H3,(H,16,17)(H,13,14,15);(H,6,7)
InChIKeyAFOJBAYVMYXGPD-UHFFFAOYSA-N
XLogP1.43
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 118742577) is N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN1CCc2c(CNc3ncccn3)n[nH]c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AFOJBAYVMYXGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6.C2HF3O2/c1-18-6-3-9-10(16-17-11(9)8-18)7-15-12-13-4-2-5-14-12;3-2(4,5)1(6)7/h2,4-5H,3,6-8H2,1H3,(H,16,17)(H,13,14,15);(H,6,7).
What are the key properties of N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 358.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).