N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide

C19H18N4OS — CID 126559036

IUPACN-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1C=C(c2ncnc3[nH]cc(-c4cccs4)c23)CCC1
InChIInChI=1S/C19H18N4OS/c1-2-16(24)23-13-6-3-5-12(9-13)18-17-14(15-7-4-8-25-15)10-20-19(17)22-11-21-18/h2,4,7-11,13H,1,3,5-6H2,(H,23,24)(H,20,21,22)
InChIKeyVAQSCHBMTIJOBO-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.92
Rot. Bonds4

About N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide

N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide (PubChem CID 126559036) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide
PubChem CID126559036
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC NameN-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1C=C(c2ncnc3[nH]cc(-c4cccs4)c23)CCC1
InChIInChI=1S/C19H18N4OS/c1-2-16(24)23-13-6-3-5-12(9-13)18-17-14(15-7-4-8-25-15)10-20-19(17)22-11-21-18/h2,4,7-11,13H,1,3,5-6H2,(H,23,24)(H,20,21,22)
InChIKeyVAQSCHBMTIJOBO-UHFFFAOYSA-N
XLogP3.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-Amino-5-(7-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 132245967
4-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137661231
5-(2-amino-4-pyridinyl)-2-methyl-N-(thiophen-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166629551
5-(2-amino-4-pyridinyl)-2-methyl-N-(thiophen-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166629640
N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-carboxamide
CID 168279025
3-Pyridinecarboxamide, N-[5-(3-thienyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-
CID 9858254
N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24802788
N-(2-amino-1-phenylethyl)-4-(pyridin-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803300
N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803303
N1-((5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl)methyl)-1-phenylethane-1,2-diamine
CID 24803786
N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803787
N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803956

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide?
The IUPAC name of N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide (CID 126559036) is N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide.
What is the SMILES notation for N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide?
The canonical SMILES for N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide is C=CC(=O)NC1C=C(c2ncnc3[nH]cc(-c4cccs4)c23)CCC1.
What is the InChIKey of N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide?
The InChIKey is VAQSCHBMTIJOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-16(24)23-13-6-3-5-12(9-13)18-17-14(15-7-4-8-25-15)10-20-19(17)22-11-21-18/h2,4,7-11,13H,1,3,5-6H2,(H,23,24)(H,20,21,22).
What are the key properties of N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide?
N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide has a molecular weight of 350.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide is sourced from PubChem (CID 126559036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).