4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine

C29H39N7O2 — CID 143371677

IUPAC4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine
SMILESCCN(C=O)c1ccc2c(C3CCN(C(=O)Nc4ccc(N5CCCC5)cc4)CC3)ncnc2c1.CNC
InChIInChI=1S/C27H32N6O2.C2H7N/c1-2-31(19-34)23-9-10-24-25(17-23)28-18-29-26(24)20-11-15-33(16-12-20)27(35)30-21-5-7-22(8-6-21)32-13-3-4-14-32;1-3-2/h5-10,17-20H,2-4,11-16H2,1H3,(H,30,35);3H,1-2H3
InChIKeyXBXBYHKDSZMOJD-UHFFFAOYSA-N
MW517.68 g/mol
LogP4.46
Rot. Bonds6

About 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine

4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine (PubChem CID 143371677) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine.

Molecular Properties

Compound Name4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine
PubChem CID143371677
Molecular FormulaC29H39N7O2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC Name4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine
SMILESCCN(C=O)c1ccc2c(C3CCN(C(=O)Nc4ccc(N5CCCC5)cc4)CC3)ncnc2c1.CNC
InChIInChI=1S/C27H32N6O2.C2H7N/c1-2-31(19-34)23-9-10-24-25(17-23)28-18-29-26(24)20-11-15-33(16-12-20)27(35)30-21-5-7-22(8-6-21)32-13-3-4-14-32;1-3-2/h5-10,17-20H,2-4,11-16H2,1H3,(H,30,35);3H,1-2H3
InChIKeyXBXBYHKDSZMOJD-UHFFFAOYSA-N
XLogP4.46
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 58770677
4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770830
N-(4-morpholin-4-ylphenyl)-4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 143371667
4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 58770835
N,N-dimethyl-4-[3-[4-[1-[(4-morpholin-4-ylphenyl)carbamoyl]piperidin-4-yl]quinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
CID 58770754
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
N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 58770838
4-(7-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 58770635

Frequently Asked Questions

What is the IUPAC name of 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine?
The IUPAC name of 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine (CID 143371677) is 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine.
What is the SMILES notation for 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine?
The canonical SMILES for 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine is CCN(C=O)c1ccc2c(C3CCN(C(=O)Nc4ccc(N5CCCC5)cc4)CC3)ncnc2c1.CNC.
What is the InChIKey of 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine?
The InChIKey is XBXBYHKDSZMOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C2H7N/c1-2-31(19-34)23-9-10-24-25(17-23)28-18-29-26(24)20-11-15-33(16-12-20)27(35)30-21-5-7-22(8-6-21)32-13-3-4-14-32;1-3-2/h5-10,17-20H,2-4,11-16H2,1H3,(H,30,35);3H,1-2H3.
What are the key properties of 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine?
4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine has a molecular weight of 517.68 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine is sourced from PubChem (CID 143371677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).