N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

C17H18N6O — CID 24964655

IUPACN-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCCCN(CCC#N)C(=O)c1cc(-c2ncnc3[nH]ccc23)c[nH]1
InChIInChI=1S/C17H18N6O/c1-2-7-23(8-3-5-18)17(24)14-9-12(10-20-14)15-13-4-6-19-16(13)22-11-21-15/h4,6,9-11,20H,2-3,7-8H2,1H3,(H,19,21,22)
InChIKeyAQRZROKPELVBQA-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.72
Rot. Bonds6

About N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 24964655) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID24964655
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC NameN-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCCCN(CCC#N)C(=O)c1cc(-c2ncnc3[nH]ccc23)c[nH]1
InChIInChI=1S/C17H18N6O/c1-2-7-23(8-3-5-18)17(24)14-9-12(10-20-14)15-13-4-6-19-16(13)22-11-21-15/h4,6,9-11,20H,2-3,7-8H2,1H3,(H,19,21,22)
InChIKeyAQRZROKPELVBQA-UHFFFAOYSA-N
XLogP2.72
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-cyclopentyl-4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 71113042
4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 118139180
2-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 167773837
molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 159556744
N-methyl-N-(2-methylpropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide
CID 58897072
4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 58897089
[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158833
4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
CID 134187309
(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627884
6-amino-N,N-bis(2-cyanoethyl)-1H-indole-3-carboxamide
CID 61116492
5-amino-N-(2-cyanoethyl)-N-ethylpyrazine-2-carboxamide
CID 107375045
4-[(2S)-4-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butan-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 138627840

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 24964655) is N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is CCCN(CCC#N)C(=O)c1cc(-c2ncnc3[nH]ccc23)c[nH]1.
What is the InChIKey of N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is AQRZROKPELVBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-2-7-23(8-3-5-18)17(24)14-9-12(10-20-14)15-13-4-6-19-16(13)22-11-21-15/h4,6,9-11,20H,2-3,7-8H2,1H3,(H,19,21,22).
What are the key properties of N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 24964655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).