6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide

C28H31N9O3 — CID 142506065

IUPAC6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1
InChIKeyCXTUBZFXIDPAQC-FQEVSTJZSA-N
MW541.62 g/mol
LogP3.38
Rot. Bonds11

About 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide

6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide (PubChem CID 142506065) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
PubChem CID142506065
Molecular FormulaC28H31N9O3
Molecular Weight541.62 g/mol
Exact Mass541.25
IUPAC Name6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1
InChIKeyCXTUBZFXIDPAQC-FQEVSTJZSA-N
XLogP3.38
TPSA197.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide 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

3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-2-(methylamino)pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 9822906
2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285654
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235496
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677852
4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide
CID 142506102
6-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506192
N-hydroxy-6-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]hexanamide
CID 142506210
1-N-[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]methyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 155543588
4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 59634638

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide (CID 142506065) is 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide?
The InChIKey is CXTUBZFXIDPAQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1.
What are the key properties of 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide?
6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide has a molecular weight of 541.62 g/mol, XLogP of 3.38, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 142506065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).