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

C23H30N6O2 — CID 135550662

IUPAC2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(C)C1=C(O)CCc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cc3)nc21
InChIInChI=1S/C23H30N6O2/c1-15(2)21-19(30)8-3-16-14-25-23(27-22(16)21)26-17-4-6-18(7-5-17)28-9-11-29(12-10-28)20(31)13-24/h4-7,14-15,30H,3,8-13,24H2,1-2H3,(H,25,26,27)
InChIKeyNIFHROGLKGXLKN-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.70
Rot. Bonds5

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

2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 135550662) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID135550662
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(C)C1=C(O)CCc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cc3)nc21
InChIInChI=1S/C23H30N6O2/c1-15(2)21-19(30)8-3-16-14-25-23(27-22(16)21)26-17-4-6-18(7-5-17)28-9-11-29(12-10-28)20(31)13-24/h4-7,14-15,30H,3,8-13,24H2,1-2H3,(H,25,26,27)
InChIKeyNIFHROGLKGXLKN-UHFFFAOYSA-N
XLogP2.70
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.70
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-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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]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
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-piperidin-1-yl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine
CID 142742906
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167577161
4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide
CID 67184791
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
CID 118626972
(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 151638418

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 135550662) is 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is CC(C)C1=C(O)CCc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cc3)nc21.
What is the InChIKey of 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is NIFHROGLKGXLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15(2)21-19(30)8-3-16-14-25-23(27-22(16)21)26-17-4-6-18(7-5-17)28-9-11-29(12-10-28)20(31)13-24/h4-7,14-15,30H,3,8-13,24H2,1-2H3,(H,25,26,27).
What are the key properties of 2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.70, 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-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135550662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).