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

C25H21N7O2 — CID 134265188

IUPAC2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4C#N)cc3)n3c(N)nccc23)C1
InChIInChI=1S/C25H21N7O2/c1-2-21(33)31-13-10-18(15-31)22-20-9-12-29-25(27)32(20)23(30-22)16-5-7-19(8-6-16)34-24-17(14-26)4-3-11-28-24/h2-9,11-12,18H,1,10,13,15H2,(H2,27,29)
InChIKeyJPNISEBGTBWOTM-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.54
Rot. Bonds5

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

2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile (PubChem CID 134265188) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile
PubChem CID134265188
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4C#N)cc3)n3c(N)nccc23)C1
InChIInChI=1S/C25H21N7O2/c1-2-21(33)31-13-10-18(15-31)22-20-9-12-29-25(27)32(20)23(30-22)16-5-7-19(8-6-16)34-24-17(14-26)4-3-11-28-24/h2-9,11-12,18H,1,10,13,15H2,(H2,27,29)
InChIKeyJPNISEBGTBWOTM-UHFFFAOYSA-N
XLogP3.54
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.54
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-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167082927
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
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-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile
CID 134265046
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
1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 134276208
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
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-[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-[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
1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134264680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile (CID 134265188) is 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile is C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4C#N)cc3)n3c(N)nccc23)C1.
What is the InChIKey of 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile?
The InChIKey is JPNISEBGTBWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-2-21(33)31-13-10-18(15-31)22-20-9-12-29-25(27)32(20)23(30-22)16-5-7-19(8-6-16)34-24-17(14-26)4-3-11-28-24/h2-9,11-12,18H,1,10,13,15H2,(H2,27,29).
What are the key properties of 2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile?
2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.54, 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-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 134265188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).