N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

C25H31N9O — CID 59690211

IUPACN-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCOCCNc1nccc(N2CCN(/C(=N/c3cccc4ncccc34)NC#N)C(C(C)C)C2)n1
InChIInChI=1S/C25H31N9O/c1-18(2)22-16-33(23-9-11-28-24(32-23)29-12-15-35-3)13-14-34(22)25(30-17-26)31-21-8-4-7-20-19(21)6-5-10-27-20/h4-11,18,22H,12-16H2,1-3H3,(H,30,31)(H,28,29,32)
InChIKeyAIUMFABPSHNBAX-UHFFFAOYSA-N
MW473.59 g/mol
LogP2.99
Rot. Bonds7

About N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (PubChem CID 59690211) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
PubChem CID59690211
Molecular FormulaC25H31N9O
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC NameN-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCOCCNc1nccc(N2CCN(/C(=N/c3cccc4ncccc34)NC#N)C(C(C)C)C2)n1
InChIInChI=1S/C25H31N9O/c1-18(2)22-16-33(23-9-11-28-24(32-23)29-12-15-35-3)13-14-34(22)25(30-17-26)31-21-8-4-7-20-19(21)6-5-10-27-20/h4-11,18,22H,12-16H2,1-3H3,(H,30,31)(H,28,29,32)
InChIKeyAIUMFABPSHNBAX-UHFFFAOYSA-N
XLogP2.99
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689714
5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 59689651
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690292
N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690044
ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 59690345
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-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
CID 72715463
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide
CID 72715390
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 143604545
acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate
CID 158529541

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (CID 59690211) is N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is COCCNc1nccc(N2CCN(/C(=N/c3cccc4ncccc34)NC#N)C(C(C)C)C2)n1.
What is the InChIKey of N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The InChIKey is AIUMFABPSHNBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O/c1-18(2)22-16-33(23-9-11-28-24(32-23)29-12-15-35-3)13-14-34(22)25(30-17-26)31-21-8-4-7-20-19(21)6-5-10-27-20/h4-11,18,22H,12-16H2,1-3H3,(H,30,31)(H,28,29,32).
What are the key properties of N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide has a molecular weight of 473.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).