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

C26H32N6O2 — CID 5330321

IUPAC2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cc3)nc2c1C1CCCC1
InChIInChI=1S/C26H32N6O2/c1-34-22-11-6-19-17-28-26(30-25(19)24(22)18-4-2-3-5-18)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)23(33)16-27/h6-11,17-18H,2-5,12-16,27H2,1H3,(H,28,29,30)
InChIKeyOKBXSVAJDPTECF-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.65
Rot. Bonds6

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

2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 5330321) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID5330321
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cc3)nc2c1C1CCCC1
InChIInChI=1S/C26H32N6O2/c1-34-22-11-6-19-17-28-26(30-25(19)24(22)18-4-2-3-5-18)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)23(33)16-27/h6-11,17-18H,2-5,12-16,27H2,1H3,(H,28,29,30)
InChIKeyOKBXSVAJDPTECF-UHFFFAOYSA-N
XLogP3.65
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 5330321) is 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is COc1ccc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cc3)nc2c1C1CCCC1.
What is the InChIKey of 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is OKBXSVAJDPTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-34-22-11-6-19-17-28-26(30-25(19)24(22)18-4-2-3-5-18)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)23(33)16-27/h6-11,17-18H,2-5,12-16,27H2,1H3,(H,28,29,30).
What are the key properties of 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 460.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-[(8-cyclopentyl-7-methoxyquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5330321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).