1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

C25H24N4O2 — CID 130294679

IUPAC1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C/c1cc(C2CCN(C(=O)C=C)C2)nc(-c2ccc(Oc3ccccc3)cc2)c1N
InChIInChI=1S/C25H24N4O2/c1-2-23(30)29-13-12-18(16-29)22-14-19(15-26)24(27)25(28-22)17-8-10-21(11-9-17)31-20-6-4-3-5-7-20/h2-11,14-15,18,26H,1,12-13,16,27H2/b26-15+
InChIKeySNYVIMLIEOTANZ-CVKSISIWSA-N
MW412.49 g/mol
LogP4.62
Rot. Bonds6

About 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130294679) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130294679
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C/c1cc(C2CCN(C(=O)C=C)C2)nc(-c2ccc(Oc3ccccc3)cc2)c1N
InChIInChI=1S/C25H24N4O2/c1-2-23(30)29-13-12-18(16-29)22-14-19(15-26)24(27)25(28-22)17-8-10-21(11-9-17)31-20-6-4-3-5-7-20/h2-11,14-15,18,26H,1,12-13,16,27H2/b26-15+
InChIKeySNYVIMLIEOTANZ-CVKSISIWSA-N
XLogP4.62
TPSA92.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 130294635
6-(3-methoxy-1-prop-2-enoylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639729
1-[3-[2-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134265287
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802
2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 118038357
1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 130294657
1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130294679) is 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is [H]/N=C/c1cc(C2CCN(C(=O)C=C)C2)nc(-c2ccc(Oc3ccccc3)cc2)c1N.
What is the InChIKey of 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SNYVIMLIEOTANZ-CVKSISIWSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-23(30)29-13-12-18(16-29)22-14-19(15-26)24(27)25(28-22)17-8-10-21(11-9-17)31-20-6-4-3-5-7-20/h2-11,14-15,18,26H,1,12-13,16,27H2/b26-15+.
What are the key properties of 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 412.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130294679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).