2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C25H32N6O2 — CID 135550689

IUPAC2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESNCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)C(C3CCCC3)=C(O)CC4)cc2)CC1
InChIInChI=1S/C25H32N6O2/c26-15-22(33)31-13-11-30(12-14-31)20-8-6-19(7-9-20)28-25-27-16-18-5-10-21(32)23(24(18)29-25)17-3-1-2-4-17/h6-9,16-17,32H,1-5,10-15,26H2,(H,27,28,29)
InChIKeyMHBFEMAAOOBZFP-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.23
Rot. Bonds5

About 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 135550689) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID135550689
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESNCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)C(C3CCCC3)=C(O)CC4)cc2)CC1
InChIInChI=1S/C25H32N6O2/c26-15-22(33)31-13-11-30(12-14-31)20-8-6-19(7-9-20)28-25-27-16-18-5-10-21(32)23(24(18)29-25)17-3-1-2-4-17/h6-9,16-17,32H,1-5,10-15,26H2,(H,27,28,29)
InChIKeyMHBFEMAAOOBZFP-UHFFFAOYSA-N
XLogP3.23
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 135550651
1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 135550669
2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 135550662
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
tert-butyl 4-[4-[(1-cyclopentyl-2,2-dioxo-3,4-dihydropyrimido[4,5-c]thiazin-7-yl)amino]phenyl]piperazine-1-carboxylate
CID 10128647
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022655
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-6,8-dihydro-5H-quinazolin-7-one
CID 10135072
11-cyclopentyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,6,7,8-tetrahydropyrimido[4,5-e][1,4]diazonine-9,10-dione
CID 154974412

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 135550689) is 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is NCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)C(C3CCCC3)=C(O)CC4)cc2)CC1.
What is the InChIKey of 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is MHBFEMAAOOBZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c26-15-22(33)31-13-11-30(12-14-31)20-8-6-19(7-9-20)28-25-27-16-18-5-10-21(32)23(24(18)29-25)17-3-1-2-4-17/h6-9,16-17,32H,1-5,10-15,26H2,(H,27,28,29).
What are the key properties of 2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 448.57 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 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-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).