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

C19H18N4OS — CID 126558173

IUPACN-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-en-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCC=C(c2ncnc3[nH]cc(-c4cccs4)c23)C1
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/h2,4-5,7-8,10-11,13H,1,3,6,9H2,(H,23,24)(H,20,21,22)
InChIKeyQRXPUJRXULKCIC-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-3-en-1-yl]prop-2-enamide

N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-en-1-yl]prop-2-enamide (PubChem CID 126558173) 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-3-en-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-en-1-yl]prop-2-enamide
PubChem CID126558173
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-3-en-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCC=C(c2ncnc3[nH]cc(-c4cccs4)c23)C1
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/h2,4-5,7-8,10-11,13H,1,3,6,9H2,(H,23,24)(H,20,21,22)
InChIKeyQRXPUJRXULKCIC-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-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-3-en-1-yl]prop-2-enamide (CID 126558173) is N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-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-3-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-3-en-1-yl]prop-2-enamide is C=CC(=O)NC1CCC=C(c2ncnc3[nH]cc(-c4cccs4)c23)C1.
What is the InChIKey of N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-en-1-yl]prop-2-enamide?
The InChIKey is QRXPUJRXULKCIC-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/h2,4-5,7-8,10-11,13H,1,3,6,9H2,(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-3-en-1-yl]prop-2-enamide?
N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-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-3-en-1-yl]prop-2-enamide is sourced from PubChem (CID 126558173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).