N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal

C28H26N6O2 — CID 142290895

IUPACN-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal
SMILESC=CC=O.CN1CCC(c2cc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3)n3cnccc23)C1
InChIInChI=1S/C25H22N6O.C3H4O/c1-30-11-8-20(15-30)21-13-23(31-16-27-9-7-22(21)31)18-2-4-19(5-3-18)25(32)29-24-12-17(14-26)6-10-28-24;1-2-3-4/h2-7,9-10,12-13,16,20H,8,11,15H2,1H3,(H,28,29,32);2-3H,1H2
InChIKeyCGQYBEBYDRNBPF-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.31
Rot. Bonds5

About N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal

N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal (PubChem CID 142290895) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal.

Molecular Properties

Compound NameN-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal
PubChem CID142290895
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC NameN-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal
SMILESC=CC=O.CN1CCC(c2cc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3)n3cnccc23)C1
InChIInChI=1S/C25H22N6O.C3H4O/c1-30-11-8-20(15-30)21-13-23(31-16-27-9-7-22(21)31)18-2-4-19(5-3-18)25(32)29-24-12-17(14-26)6-10-28-24;1-2-3-4/h2-7,9-10,12-13,16,20H,8,11,15H2,1H3,(H,28,29,32);2-3H,1H2
InChIKeyCGQYBEBYDRNBPF-UHFFFAOYSA-N
XLogP4.31
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134264547
4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134264778
tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol
CID 159307891
N-[4-(4-cyanophenyl)-2-pyridinyl]benzamide
CID 155673932
4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
CID 175882843
6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide
CID 134264510
4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide
CID 134264580
4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 175882837
4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide
CID 175409493
4-(4-cyano-2-pyridinyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide
CID 126447434
4-bromo-N-[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]benzamide
CID 54192702
2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal
CID 153387509

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal?
The IUPAC name of N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal (CID 142290895) is N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal.
What is the SMILES notation for N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal?
The canonical SMILES for N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal is C=CC=O.CN1CCC(c2cc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3)n3cnccc23)C1.
What is the InChIKey of N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal?
The InChIKey is CGQYBEBYDRNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O.C3H4O/c1-30-11-8-20(15-30)21-13-23(31-16-27-9-7-22(21)31)18-2-4-19(5-3-18)25(32)29-24-12-17(14-26)6-10-28-24;1-2-3-4/h2-7,9-10,12-13,16,20H,8,11,15H2,1H3,(H,28,29,32);2-3H,1H2.
What are the key properties of N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal?
N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal has a molecular weight of 478.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-pyridinyl)-4-[5-(1-methylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]benzamide;prop-2-enal is sourced from PubChem (CID 142290895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).