4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile

C25H22F2N6O — CID 170440385

IUPAC4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn3c(N4CCC(N)CC4)ccnc23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-5-4-15(12-20(21)27)23-24(16-2-3-17(14-28)19(26)13-16)31-33-22(6-9-30-25(23)33)32-10-7-18(29)8-11-32/h2-6,9,12-13,18H,7-8,10-11,29H2,1H3
InChIKeyXCGRUBKIWFQEAJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.15
Rot. Bonds4

About 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile

4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 170440385) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID170440385
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn3c(N4CCC(N)CC4)ccnc23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-5-4-15(12-20(21)27)23-24(16-2-3-17(14-28)19(26)13-16)31-33-22(6-9-30-25(23)33)32-10-7-18(29)8-11-32/h2-6,9,12-13,18H,7-8,10-11,29H2,1H3
InChIKeyXCGRUBKIWFQEAJ-UHFFFAOYSA-N
XLogP4.15
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile (CID 170440385) is 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn3c(N4CCC(N)CC4)ccnc23)cc1F.
What is the InChIKey of 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is XCGRUBKIWFQEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-34-21-5-4-15(12-20(21)27)23-24(16-2-3-17(14-28)19(26)13-16)31-33-22(6-9-30-25(23)33)32-10-7-18(29)8-11-32/h2-6,9,12-13,18H,7-8,10-11,29H2,1H3.
What are the key properties of 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170440385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).