N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide

C21H18N6OS — CID 46908682

IUPACN-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide
SMILESN#Cc1cccc(Nc2ncc3ccn(CCCNC(=O)c4cccs4)c3n2)c1
InChIInChI=1S/C21H18N6OS/c22-13-15-4-1-5-17(12-15)25-21-24-14-16-7-10-27(19(16)26-21)9-3-8-23-20(28)18-6-2-11-29-18/h1-2,4-7,10-12,14H,3,8-9H2,(H,23,28)(H,24,25,26)
InChIKeyGBMZUVCNKNAKAG-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.93
Rot. Bonds7

About N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide

N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide (PubChem CID 46908682) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide
PubChem CID46908682
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC NameN-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide
SMILESN#Cc1cccc(Nc2ncc3ccn(CCCNC(=O)c4cccs4)c3n2)c1
InChIInChI=1S/C21H18N6OS/c22-13-15-4-1-5-17(12-15)25-21-24-14-16-7-10-27(19(16)26-21)9-3-8-23-20(28)18-6-2-11-29-18/h1-2,4-7,10-12,14H,3,8-9H2,(H,23,28)(H,24,25,26)
InChIKeyGBMZUVCNKNAKAG-UHFFFAOYSA-N
XLogP3.93
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
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(3-cyanophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide (CID 46908682) is N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide is N#Cc1cccc(Nc2ncc3ccn(CCCNC(=O)c4cccs4)c3n2)c1.
What is the InChIKey of N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide?
The InChIKey is GBMZUVCNKNAKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c22-13-15-4-1-5-17(12-15)25-21-24-14-16-7-10-27(19(16)26-21)9-3-8-23-20(28)18-6-2-11-29-18/h1-2,4-7,10-12,14H,3,8-9H2,(H,23,28)(H,24,25,26).
What are the key properties of N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide?
N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 46908682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).