N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide

C26H25N5O2 — CID 154856749

IUPACN-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ncnc3c2c(C)c(C)n3-c2cccc(C)c2)cc1
InChIInChI=1S/C26H25N5O2/c1-5-22(32)27-14-19-9-11-20(12-10-19)26(33)30-24-23-17(3)18(4)31(25(23)29-15-28-24)21-8-6-7-16(2)13-21/h5-13,15H,1,14H2,2-4H3,(H,27,32)(H,28,29,30,33)
InChIKeyJPQNBQOBAXMUNF-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.40
Rot. Bonds6

About N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 154856749) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID154856749
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC NameN-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ncnc3c2c(C)c(C)n3-c2cccc(C)c2)cc1
InChIInChI=1S/C26H25N5O2/c1-5-22(32)27-14-19-9-11-20(12-10-19)26(33)30-24-23-17(3)18(4)31(25(23)29-15-28-24)21-8-6-7-16(2)13-21/h5-13,15H,1,14H2,2-4H3,(H,27,32)(H,28,29,30,33)
InChIKeyJPQNBQOBAXMUNF-UHFFFAOYSA-N
XLogP4.40
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-4-[(prop-2-enoylamino)methyl]benzamide
CID 166403509
N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide
CID 154880938
N-[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-methyl-3-oxocyclopentane-1-carboxamide
CID 167812360
1-[4-(3-methylphenyl)piperazine-1-carbonyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 108976949
N-[(4-chlorophenyl)methyl]-3-[7-(3-fluorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]propanamide
CID 46324075
N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 75466942
N-[[4-[(3-methylphenyl)methylcarbamoyl]phenyl]methyl]naphthalene-1-carboxamide
CID 10645141
N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 162489350
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
N-benzyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 109255251
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708952

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 154856749) is N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)Nc2ncnc3c2c(C)c(C)n3-c2cccc(C)c2)cc1.
What is the InChIKey of N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is JPQNBQOBAXMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-5-22(32)27-14-19-9-11-20(12-10-19)26(33)30-24-23-17(3)18(4)31(25(23)29-15-28-24)21-8-6-7-16(2)13-21/h5-13,15H,1,14H2,2-4H3,(H,27,32)(H,28,29,30,33).
What are the key properties of N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 154856749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).