4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide

C33H38N8O — CID 58770677

IUPAC4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCN(c5ccccn5)CC4)ccc23)CC1
InChIInChI=1S/C33H38N8O/c42-33(37-26-6-8-27(9-7-26)38-15-3-4-16-38)41-17-12-25(13-18-41)32-29-11-10-28(23-30(29)35-24-36-32)39-19-21-40(22-20-39)31-5-1-2-14-34-31/h1-2,5-11,14,23-25H,3-4,12-13,15-22H2,(H,37,42)
InChIKeyKWERXASRTDGDFG-UHFFFAOYSA-N
MW562.72 g/mol
LogP5.36
Rot. Bonds5

About 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide

4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide (PubChem CID 58770677) has the molecular formula C33H38N8O and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
PubChem CID58770677
Molecular FormulaC33H38N8O
Molecular Weight562.72 g/mol
Exact Mass562.32
IUPAC Name4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCN(c5ccccn5)CC4)ccc23)CC1
InChIInChI=1S/C33H38N8O/c42-33(37-26-6-8-27(9-7-26)38-15-3-4-16-38)41-17-12-25(13-18-41)32-29-11-10-28(23-30(29)35-24-36-32)39-19-21-40(22-20-39)31-5-1-2-14-34-31/h1-2,5-11,14,23-25H,3-4,12-13,15-22H2,(H,37,42)
InChIKeyKWERXASRTDGDFG-UHFFFAOYSA-N
XLogP5.36
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
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

4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770752
methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 143371093
4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine
CID 143371677
4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770830
4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 58770835
4-[7-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]piperidine-1-carboxylic acid
CID 69263218
N-(4-morpholin-4-ylphenyl)-4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 143371667
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
N-(4-morpholin-4-ylphenyl)-4-[7-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide
CID 58770802
4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide;4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-morpholin-4-ylphenyl)-4-[7-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxamide;4-[7-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 157465493
4-[7-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770712
prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate
CID 89011794

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide (CID 58770677) is 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCN(c5ccccn5)CC4)ccc23)CC1.
What is the InChIKey of 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
The InChIKey is KWERXASRTDGDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O/c42-33(37-26-6-8-27(9-7-26)38-15-3-4-16-38)41-17-12-25(13-18-41)32-29-11-10-28(23-30(29)35-24-36-32)39-19-21-40(22-20-39)31-5-1-2-14-34-31/h1-2,5-11,14,23-25H,3-4,12-13,15-22H2,(H,37,42).
What are the key properties of 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 58770677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).