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

C30H26N10O4 — CID 155543588

IUPAC1-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
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CNC(=O)c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N10O4/c1-16(35-25-21(14-31)24(32)37-30(33)38-25)26-36-22-9-5-6-19(23(22)29(43)40(26)20-7-3-2-4-8-20)15-34-27(41)17-10-12-18(13-11-17)28(42)39-44/h2-13,16,44H,15H2,1H3,(H,34,41)(H,39,42)(H5,32,33,35,37,38)/t16-/m0/s1
InChIKeyUDIGTKMLGJNRSL-INIZCTEOSA-N
MW590.60 g/mol
LogP2.43
Rot. Bonds8

About 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

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 (PubChem CID 155543588) has the molecular formula C30H26N10O4 and a molecular weight of 590.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155543588
Molecular FormulaC30H26N10O4
Molecular Weight590.60 g/mol
Exact Mass590.21
IUPAC Name1-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
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CNC(=O)c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N10O4/c1-16(35-25-21(14-31)24(32)37-30(33)38-25)26-36-22-9-5-6-19(23(22)29(43)40(26)20-7-3-2-4-8-20)15-34-27(41)17-10-12-18(13-11-17)28(42)39-44/h2-13,16,44H,15H2,1H3,(H,34,41)(H,39,42)(H5,32,33,35,37,38)/t16-/m0/s1
InChIKeyUDIGTKMLGJNRSL-INIZCTEOSA-N
XLogP2.43
TPSA226.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CNC(=O)c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UDIGTKMLGJNRSL-INIZCTEOSA-N. The full InChI is InChI=1S/C30H26N10O4/c1-16(35-25-21(14-31)24(32)37-30(33)38-25)26-36-22-9-5-6-19(23(22)29(43)40(26)20-7-3-2-4-8-20)15-34-27(41)17-10-12-18(13-11-17)28(42)39-44/h2-13,16,44H,15H2,1H3,(H,34,41)(H,39,42)(H5,32,33,35,37,38)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.60 g/mol, XLogP of 2.43, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155543588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).