3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

C23H21FN8 — CID 175812905

IUPAC3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1cnc2cc(-c3cnc(N4CCC(N)CC4)nc3-c3cccc(C#N)c3F)cnc21
InChIInChI=1S/C23H21FN8/c1-31-13-29-19-9-15(11-27-22(19)31)18-12-28-23(32-7-5-16(26)6-8-32)30-21(18)17-4-2-3-14(10-25)20(17)24/h2-4,9,11-13,16H,5-8,26H2,1H3
InChIKeyBCSPQHLPIONOOS-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.03
Rot. Bonds3

About 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 175812905) has the molecular formula C23H21FN8 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID175812905
Molecular FormulaC23H21FN8
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1cnc2cc(-c3cnc(N4CCC(N)CC4)nc3-c3cccc(C#N)c3F)cnc21
InChIInChI=1S/C23H21FN8/c1-31-13-29-19-9-15(11-27-22(19)31)18-12-28-23(32-7-5-16(26)6-8-32)30-21(18)17-4-2-3-14(10-25)20(17)24/h2-4,9,11-13,16H,5-8,26H2,1H3
InChIKeyBCSPQHLPIONOOS-UHFFFAOYSA-N
XLogP3.03
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 175812905) is 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is Cn1cnc2cc(-c3cnc(N4CCC(N)CC4)nc3-c3cccc(C#N)c3F)cnc21.
What is the InChIKey of 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is BCSPQHLPIONOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8/c1-31-13-29-19-9-15(11-27-22(19)31)18-12-28-23(32-7-5-16(26)6-8-32)30-21(18)17-4-2-3-14(10-25)20(17)24/h2-4,9,11-13,16H,5-8,26H2,1H3.
What are the key properties of 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 428.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 175812905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).