1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C26H31N5O2 — CID 5330320

IUPAC1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C1CCCC1
InChIInChI=1S/C26H31N5O2/c1-18(32)30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-26-27-17-20-7-12-23(33-2)24(25(20)29-26)19-5-3-4-6-19/h7-12,17,19H,3-6,13-16H2,1-2H3,(H,27,28,29)
InChIKeyMUYXYPDKQZYLPY-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 5330320) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID5330320
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C1CCCC1
InChIInChI=1S/C26H31N5O2/c1-18(32)30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-26-27-17-20-7-12-23(33-2)24(25(20)29-26)19-5-3-4-6-19/h7-12,17,19H,3-6,13-16H2,1-2H3,(H,27,28,29)
InChIKeyMUYXYPDKQZYLPY-UHFFFAOYSA-N
XLogP4.71
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 5330320) is 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is COc1ccc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C1CCCC1.
What is the InChIKey of 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is MUYXYPDKQZYLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(32)30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-26-27-17-20-7-12-23(33-2)24(25(20)29-26)19-5-3-4-6-19/h7-12,17,19H,3-6,13-16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 445.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5330320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).