2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide

C25H31N7O4 — CID 163966622

IUPAC2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide
SMILESCC(C)/C(N)=C/N(N)CC(=O)Nc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)cc(O)c23)cc1
InChIInChI=1S/C25H31N7O4/c1-15(2)20(26)11-32(27)12-23(34)30-16-3-5-17(6-4-16)31-25-24-21(28-14-29-25)9-19(10-22(24)33)36-18-7-8-35-13-18/h3-6,9-11,14-15,18,33H,7-8,12-13,26-27H2,1-2H3,(H,30,34)(H,28,29,31)/b20-11-/t18-/m0/s1
InChIKeySMIVLJBZOCKHMW-ISRVBRPNSA-N
MW493.57 g/mol
LogP2.82
Rot. Bonds9

About 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide

2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide (PubChem CID 163966622) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide
PubChem CID163966622
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide
SMILESCC(C)/C(N)=C/N(N)CC(=O)Nc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)cc(O)c23)cc1
InChIInChI=1S/C25H31N7O4/c1-15(2)20(26)11-32(27)12-23(34)30-16-3-5-17(6-4-16)31-25-24-21(28-14-29-25)9-19(10-22(24)33)36-18-7-8-35-13-18/h3-6,9-11,14-15,18,33H,7-8,12-13,26-27H2,1-2H3,(H,30,34)(H,28,29,31)/b20-11-/t18-/m0/s1
InChIKeySMIVLJBZOCKHMW-ISRVBRPNSA-N
XLogP2.82
TPSA160.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide (CID 163966622) is 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide is CC(C)/C(N)=C/N(N)CC(=O)Nc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)cc(O)c23)cc1.
What is the InChIKey of 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide?
The InChIKey is SMIVLJBZOCKHMW-ISRVBRPNSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-15(2)20(26)11-32(27)12-23(34)30-16-3-5-17(6-4-16)31-25-24-21(28-14-29-25)9-19(10-22(24)33)36-18-7-8-35-13-18/h3-6,9-11,14-15,18,33H,7-8,12-13,26-27H2,1-2H3,(H,30,34)(H,28,29,31)/b20-11-/t18-/m0/s1.
What are the key properties of 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide?
2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide has a molecular weight of 493.57 g/mol, XLogP of 2.82, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-3-methylbut-1-enyl]amino]-N-[4-[[5-hydroxy-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 163966622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).