1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C27H33N5O2 — CID 5330327

IUPAC1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C1CCCC1
InChIInChI=1S/C27H33N5O2/c1-18-16-24(34-3)25(20-6-4-5-7-20)26-23(18)17-28-27(30-26)29-21-8-10-22(11-9-21)32-14-12-31(13-15-32)19(2)33/h8-11,16-17,20H,4-7,12-15H2,1-3H3,(H,28,29,30)
InChIKeyIAYNZSKORKVCPK-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.02
Rot. Bonds5

About 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 5330327) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID5330327
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C1CCCC1
InChIInChI=1S/C27H33N5O2/c1-18-16-24(34-3)25(20-6-4-5-7-20)26-23(18)17-28-27(30-26)29-21-8-10-22(11-9-21)32-14-12-31(13-15-32)19(2)33/h8-11,16-17,20H,4-7,12-15H2,1-3H3,(H,28,29,30)
InChIKeyIAYNZSKORKVCPK-UHFFFAOYSA-N
XLogP5.02
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.02
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-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 5330327) is 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is COc1cc(C)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C1CCCC1.
What is the InChIKey of 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is IAYNZSKORKVCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-18-16-24(34-3)25(20-6-4-5-7-20)26-23(18)17-28-27(30-26)29-21-8-10-22(11-9-21)32-14-12-31(13-15-32)19(2)33/h8-11,16-17,20H,4-7,12-15H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(8-cyclopentyl-7-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 5.02, 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-methoxy-5-methylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5330327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).