N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide

C21H21N5OS — CID 158201886

IUPACN-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
SMILESO=C(NCCCCc1ccccc1)c1sccc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C21H21N5OS/c27-21(23-11-5-4-8-15-6-2-1-3-7-15)18-17(10-13-28-18)26-20-16-9-12-22-19(16)24-14-25-20/h1-3,6-7,9-10,12-14H,4-5,8,11H2,(H,23,27)(H2,22,24,25,26)
InChIKeyGBARBHZSRLDBRC-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.52
Rot. Bonds8

About N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide

N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide (PubChem CID 158201886) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
PubChem CID158201886
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
SMILESO=C(NCCCCc1ccccc1)c1sccc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C21H21N5OS/c27-21(23-11-5-4-8-15-6-2-1-3-7-15)18-17(10-13-28-18)26-20-16-9-12-22-19(16)24-14-25-20/h1-3,6-7,9-10,12-14H,4-5,8,11H2,(H,23,27)(H2,22,24,25,26)
InChIKeyGBARBHZSRLDBRC-UHFFFAOYSA-N
XLogP4.52
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 130459068
(3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid
CID 70925924
N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 147362035
N-[(3-chlorophenyl)methyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxamide
CID 66957439
1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011931
N-[6-(hydroxyamino)-6-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)hexyl]benzamide
CID 175407919
3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 63800040
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
4-ethyl-N-(4-phenylbutyl)thiadiazole-5-carboxamide
CID 24563625
N-(4-phenylbutyl)quinoxaline-2-carboxamide
CID 22136414
N-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 57096235
8-phenyloctylcarbamic acid
CID 90271205

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide?
The IUPAC name of N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide (CID 158201886) is N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide?
The canonical SMILES for N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide is O=C(NCCCCc1ccccc1)c1sccc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide?
The InChIKey is GBARBHZSRLDBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c27-21(23-11-5-4-8-15-6-2-1-3-7-15)18-17(10-13-28-18)26-20-16-9-12-22-19(16)24-14-25-20/h1-3,6-7,9-10,12-14H,4-5,8,11H2,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide?
N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide is sourced from PubChem (CID 158201886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).