2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

C27H22F4N6O — CID 12993049

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C27H22F4N6O/c1-17-15-23(32-14-12-18-8-10-20(11-9-18)38-27(29,30)31)35-25(34-17)24-21-6-4-13-33-26(21)37(36-24)16-19-5-2-3-7-22(19)28/h2-11,13,15H,12,14,16H2,1H3,(H,32,34,35)
InChIKeyKTFVQYYAUJOCTM-UHFFFAOYSA-N
MW522.51 g/mol
LogP5.94
Rot. Bonds8

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 12993049) has the molecular formula C27H22F4N6O and a molecular weight of 522.51 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID12993049
Molecular FormulaC27H22F4N6O
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C27H22F4N6O/c1-17-15-23(32-14-12-18-8-10-20(11-9-18)38-27(29,30)31)35-25(34-17)24-21-6-4-13-33-26(21)37(36-24)16-19-5-2-3-7-22(19)28/h2-11,13,15H,12,14,16H2,1H3,(H,32,34,35)
InChIKeyKTFVQYYAUJOCTM-UHFFFAOYSA-N
XLogP5.94
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 12993049) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1cc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is KTFVQYYAUJOCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O/c1-17-15-23(32-14-12-18-8-10-20(11-9-18)38-27(29,30)31)35-25(34-17)24-21-6-4-13-33-26(21)37(36-24)16-19-5-2-3-7-22(19)28/h2-11,13,15H,12,14,16H2,1H3,(H,32,34,35).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 522.51 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 12993049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).