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

C26H33N5O2 — CID 135550651

IUPAC1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)C(C3CCCC3)=C(O)CC4)cc2)CC1
InChIInChI=1S/C26H33N5O2/c1-2-23(33)31-15-13-30(14-16-31)21-10-8-20(9-11-21)28-26-27-17-19-7-12-22(32)24(25(19)29-26)18-5-3-4-6-18/h8-11,17-18,32H,2-7,12-16H2,1H3,(H,27,28,29)
InChIKeyQIQOEQCYMVAFJB-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.68
Rot. Bonds5

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

1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 135550651) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
PubChem CID135550651
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)C(C3CCCC3)=C(O)CC4)cc2)CC1
InChIInChI=1S/C26H33N5O2/c1-2-23(33)31-15-13-30(14-16-31)21-10-8-20(9-11-21)28-26-27-17-19-7-12-22(32)24(25(19)29-26)18-5-3-4-6-18/h8-11,17-18,32H,2-7,12-16H2,1H3,(H,27,28,29)
InChIKeyQIQOEQCYMVAFJB-UHFFFAOYSA-N
XLogP4.68
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-amino-1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 135550689
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
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
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
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
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
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-piperidin-1-yl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine
CID 142742906
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one (CID 135550651) is 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)C(C3CCCC3)=C(O)CC4)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is QIQOEQCYMVAFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-2-23(33)31-15-13-30(14-16-31)21-10-8-20(9-11-21)28-26-27-17-19-7-12-22(32)24(25(19)29-26)18-5-3-4-6-18/h8-11,17-18,32H,2-7,12-16H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 447.58 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 135550651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).