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

C23H19FN6S — CID 12993048

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESCc1cc(NCc2cccs2)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C23H19FN6S/c1-15-12-20(26-13-17-7-5-11-31-17)28-22(27-15)21-18-8-4-10-25-23(18)30(29-21)14-16-6-2-3-9-19(16)24/h2-12H,13-14H2,1H3,(H,26,27,28)
InChIKeyVLDKFZSYZOZCIY-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.06
Rot. Bonds6

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

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine (PubChem CID 12993048) has the molecular formula C23H19FN6S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
PubChem CID12993048
Molecular FormulaC23H19FN6S
Molecular Weight430.51 g/mol
Exact Mass430.14
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESCc1cc(NCc2cccs2)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C23H19FN6S/c1-15-12-20(26-13-17-7-5-11-31-17)28-22(27-15)21-18-8-4-10-25-23(18)30(29-21)14-16-6-2-3-9-19(16)24/h2-12H,13-14H2,1H3,(H,26,27,28)
InChIKeyVLDKFZSYZOZCIY-UHFFFAOYSA-N
XLogP5.06
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.06
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-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine (CID 12993048) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine is Cc1cc(NCc2cccs2)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-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is VLDKFZSYZOZCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6S/c1-15-12-20(26-13-17-7-5-11-31-17)28-22(27-15)21-18-8-4-10-25-23(18)30(29-21)14-16-6-2-3-9-19(16)24/h2-12H,13-14H2,1H3,(H,26,27,28).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 430.51 g/mol, XLogP of 5.06, 6 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-(thiophen-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 12993048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).