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

C26H22ClN7O2 — CID 134265046

IUPAC2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C#N)ccn4)c(Cl)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H22ClN7O2/c1-2-23(35)33-11-3-4-18(15-33)24-20-8-10-31-26(29)34(20)25(32-24)17-5-6-21(19(27)13-17)36-22-12-16(14-28)7-9-30-22/h2,5-10,12-13,18H,1,3-4,11,15H2,(H2,29,31)
InChIKeyUCWKYJHHELZIGB-UHFFFAOYSA-N
MW499.96 g/mol
LogP4.58
Rot. Bonds5

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

2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile (PubChem CID 134265046) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 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-chlorophenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile
PubChem CID134265046
Molecular FormulaC26H22ClN7O2
Molecular Weight499.96 g/mol
Exact Mass499.15
IUPAC Name2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C#N)ccn4)c(Cl)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H22ClN7O2/c1-2-23(35)33-11-3-4-18(15-33)24-20-8-10-31-26(29)34(20)25(32-24)17-5-6-21(19(27)13-17)36-22-12-16(14-28)7-9-30-22/h2,5-10,12-13,18H,1,3-4,11,15H2,(H2,29,31)
InChIKeyUCWKYJHHELZIGB-UHFFFAOYSA-N
XLogP4.58
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.58
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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Related Compounds

1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 134265190
1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264748
2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid
CID 175409415
1-[3-[5-amino-3-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264684
4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide
CID 134264876
2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid
CID 175409455
2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile
CID 134265188
4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134265122
1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264725
1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134265470
5-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 134265100
2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial
CID 166829048

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-chlorophenoxy]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile (CID 134265046) is 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-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-chlorophenoxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile is C=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C#N)ccn4)c(Cl)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-chlorophenoxy]pyridine-4-carbonitrile?
The InChIKey is UCWKYJHHELZIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c1-2-23(35)33-11-3-4-18(15-33)24-20-8-10-31-26(29)34(20)25(32-24)17-5-6-21(19(27)13-17)36-22-12-16(14-28)7-9-30-22/h2,5-10,12-13,18H,1,3-4,11,15H2,(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-chlorophenoxy]pyridine-4-carbonitrile?
2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile has a molecular weight of 499.96 g/mol, XLogP of 4.58, 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-chlorophenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 134265046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).