4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide

C31H43N7O2 — CID 58770684

IUPAC4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCC(c3ncnc4cc(NCCCN5CCN(C)CC5)ccc34)CC2)cc1
InChIInChI=1S/C31H43N7O2/c1-23(2)40-27-8-5-25(6-9-27)35-31(39)38-15-11-24(12-16-38)30-28-10-7-26(21-29(28)33-22-34-30)32-13-4-14-37-19-17-36(3)18-20-37/h5-10,21-24,32H,4,11-20H2,1-3H3,(H,35,39)
InChIKeyIBVMSQPBOQFRBS-UHFFFAOYSA-N
MW545.73 g/mol
LogP4.88
Rot. Bonds9

About 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide

4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide (PubChem CID 58770684) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
PubChem CID58770684
Molecular FormulaC31H43N7O2
Molecular Weight545.73 g/mol
Exact Mass545.35
IUPAC Name4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCC(c3ncnc4cc(NCCCN5CCN(C)CC5)ccc34)CC2)cc1
InChIInChI=1S/C31H43N7O2/c1-23(2)40-27-8-5-25(6-9-27)35-31(39)38-15-11-24(12-16-38)30-28-10-7-26(21-29(28)33-22-34-30)32-13-4-14-37-19-17-36(3)18-20-37/h5-10,21-24,32H,4,11-20H2,1-3H3,(H,35,39)
InChIKeyIBVMSQPBOQFRBS-UHFFFAOYSA-N
XLogP4.88
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(7-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 58770635
ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 143371591
4-(6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 58770827
4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 174565061
N-[3-(4-methylpiperazin-1-yl)propyl]-4-piperidin-4-ylquinazolin-7-amine
CID 59551735
4-[6-(piperidin-1-ylmethyl)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 70645287
N,N-dimethyl-4-[3-[4-[1-[(4-morpholin-4-ylphenyl)carbamoyl]piperidin-4-yl]quinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
CID 58770754
methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 143371093
N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 58770838
N-(4-morpholin-4-ylphenyl)-4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 143371667
4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770752
4-(6-ethyl-7-methylquinazolin-4-yl)-N-[4-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
CID 143371035

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide (CID 58770684) is 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide is CC(C)Oc1ccc(NC(=O)N2CCC(c3ncnc4cc(NCCCN5CCN(C)CC5)ccc34)CC2)cc1.
What is the InChIKey of 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The InChIKey is IBVMSQPBOQFRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O2/c1-23(2)40-27-8-5-25(6-9-27)35-31(39)38-15-11-24(12-16-38)30-28-10-7-26(21-29(28)33-22-34-30)32-13-4-14-37-19-17-36(3)18-20-37/h5-10,21-24,32H,4,11-20H2,1-3H3,(H,35,39).
What are the key properties of 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 58770684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).