5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C25H29N9O2 — CID 59689651

IUPAC5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC(C)C1CN(c2cnc(C(=O)NCCO)cn2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C25H29N9O2/c1-17(2)22-15-33(23-14-29-21(13-30-23)24(36)28-9-12-35)10-11-34(22)25(31-16-26)32-20-7-3-6-19-18(20)5-4-8-27-19/h3-8,13-14,17,22,35H,9-12,15H2,1-2H3,(H,28,36)(H,31,32)
InChIKeyMVLVZISDGZFFKZ-UHFFFAOYSA-N
MW487.57 g/mol
LogP1.65
Rot. Bonds6

About 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 59689651) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID59689651
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC(C)C1CN(c2cnc(C(=O)NCCO)cn2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C25H29N9O2/c1-17(2)22-15-33(23-14-29-21(13-30-23)24(36)28-9-12-35)10-11-34(22)25(31-16-26)32-20-7-3-6-19-18(20)5-4-8-27-19/h3-8,13-14,17,22,35H,9-12,15H2,1-2H3,(H,28,36)(H,31,32)
InChIKeyMVLVZISDGZFFKZ-UHFFFAOYSA-N
XLogP1.65
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689714
N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690211
ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 59690345
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690292
N-cyano-4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690135
N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690044
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 118496075
methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 59690270
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
CID 72715463

Frequently Asked Questions

What is the IUPAC name of 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The IUPAC name of 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 59689651) is 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC(C)C1CN(c2cnc(C(=O)NCCO)cn2)CCN1/C(=N/c1cccc2ncccc12)NC#N.
What is the InChIKey of 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is MVLVZISDGZFFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-17(2)22-15-33(23-14-29-21(13-30-23)24(36)28-9-12-35)10-11-34(22)25(31-16-26)32-20-7-3-6-19-18(20)5-4-8-27-19/h3-8,13-14,17,22,35H,9-12,15H2,1-2H3,(H,28,36)(H,31,32).
What are the key properties of 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 59689651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).