2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C20H17N5O2 — CID 137014786

IUPAC2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4nc(C)co4)c23)c1
InChIInChI=1S/C20H17N5O2/c1-11(2)19(26)25-14-6-4-5-13(7-14)17-16-15(20-24-12(3)9-27-20)8-21-18(16)23-10-22-17/h4-10H,1H2,2-3H3,(H,25,26)(H,21,22,23)
InChIKeyQAPLHBCQXFGCSV-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.10
Rot. Bonds4

About 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 137014786) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID137014786
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4nc(C)co4)c23)c1
InChIInChI=1S/C20H17N5O2/c1-11(2)19(26)25-14-6-4-5-13(7-14)17-16-15(20-24-12(3)9-27-20)8-21-18(16)23-10-22-17/h4-10H,1H2,2-3H3,(H,25,26)(H,21,22,23)
InChIKeyQAPLHBCQXFGCSV-UHFFFAOYSA-N
XLogP4.10
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.10
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

ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538180
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538304
ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 134547771
3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide
CID 175081872
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]ethanone
CID 115022186
4-methoxy-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]piperidine-4-carboxamide
CID 119808907
(2S)-2-amino-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337943
2-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120550999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 137014786) is 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4nc(C)co4)c23)c1.
What is the InChIKey of 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is QAPLHBCQXFGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-11(2)19(26)25-14-6-4-5-13(7-14)17-16-15(20-24-12(3)9-27-20)8-21-18(16)23-10-22-17/h4-10H,1H2,2-3H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 359.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 137014786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).