N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C19H21N7O2 — CID 175881886

IUPACN-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(CNC(=O)n1ccc2cncnc21)Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C19H21N7O2/c27-17(12-22-19(28)26-8-5-14-11-21-13-23-18(14)26)24-15-1-3-16(4-2-15)25-9-6-20-7-10-25/h1-5,8,11,13,20H,6-7,9-10,12H2,(H,22,28)(H,24,27)
InChIKeyRYOVZZWMBZPNJU-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.04
Rot. Bonds4

About N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 175881886) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID175881886
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC NameN-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(CNC(=O)n1ccc2cncnc21)Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C19H21N7O2/c27-17(12-22-19(28)26-8-5-14-11-21-13-23-18(14)26)24-15-1-3-16(4-2-15)25-9-6-20-7-10-25/h1-5,8,11,13,20H,6-7,9-10,12H2,(H,22,28)(H,24,27)
InChIKeyRYOVZZWMBZPNJU-UHFFFAOYSA-N
XLogP1.04
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-N-(4-piperazin-1-ylphenyl)acetamide
CID 103162243
N-(4-piperazin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 79160722
N-[2-(4-acetamidoanilino)-2-oxoethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 56762711
2-(azetidin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 64617395
1-(2-ethoxyphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69448711
2-amino-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 61253868
1-ethyl-1-methyl-3-(4-piperazin-1-ylphenyl)urea
CID 79159730
N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]butanamide
CID 113000164
2-(1H-imidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 110684204
2-[(1S)-1-aminoethyl]-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1H-imidazole-5-carboxamide
CID 46908243
2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
CID 57161707
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 175881886) is N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is O=C(CNC(=O)n1ccc2cncnc21)Nc1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is RYOVZZWMBZPNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c27-17(12-22-19(28)26-8-5-14-11-21-13-23-18(14)26)24-15-1-3-16(4-2-15)25-9-6-20-7-10-25/h1-5,8,11,13,20H,6-7,9-10,12H2,(H,22,28)(H,24,27).
What are the key properties of N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(4-piperazin-1-ylanilino)ethyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 175881886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).