2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile

C26H22FN7O2 — CID 134264860

IUPAC2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4ncccc4C#N)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H22FN7O2/c1-2-22(35)33-12-4-6-18(15-33)23-20-9-11-31-26(29)34(20)24(32-23)16-7-8-21(19(27)13-16)36-25-17(14-28)5-3-10-30-25/h2-3,5,7-11,13,18H,1,4,6,12,15H2,(H2,29,31)
InChIKeyDMGDPKLJAMWBQW-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile

2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile (PubChem CID 134264860) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile
PubChem CID134264860
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4ncccc4C#N)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H22FN7O2/c1-2-22(35)33-12-4-6-18(15-33)23-20-9-11-31-26(29)34(20)24(32-23)16-7-8-21(19(27)13-16)36-25-17(14-28)5-3-10-30-25/h2-3,5,7-11,13,18H,1,4,6,12,15H2,(H2,29,31)
InChIKeyDMGDPKLJAMWBQW-UHFFFAOYSA-N
XLogP4.07
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile (CID 134264860) is 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile is C=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4ncccc4C#N)c(F)c3)n3c(N)nccc23)C1.
What is the InChIKey of 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile?
The InChIKey is DMGDPKLJAMWBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-2-22(35)33-12-4-6-18(15-33)23-20-9-11-31-26(29)34(20)24(32-23)16-7-8-21(19(27)13-16)36-25-17(14-28)5-3-10-30-25/h2-3,5,7-11,13,18H,1,4,6,12,15H2,(H2,29,31).
What are the key properties of 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile?
2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile has a molecular weight of 483.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 134264860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).