4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide

C31H44N4O4 — CID 67023485

IUPAC4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide
SMILESCC(C)(C)OCC(CO)NC(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
InChIInChI=1S/C31H44N4O4/c1-31(2,3)38-21-24(20-36)33-29(37)17-16-28(22-10-6-4-7-11-22)35-19-23-18-26(14-15-27(23)34-30(35)32)39-25-12-8-5-9-13-25/h5,8-9,12-15,18,22,24,28,36H,4,6-7,10-11,16-17,19-21H2,1-3H3,(H2,32,34)(H,33,37)
InChIKeyCLCXCHDJXXSQNZ-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.26
Rot. Bonds11

About 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide

4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide (PubChem CID 67023485) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide
PubChem CID67023485
Molecular FormulaC31H44N4O4
Molecular Weight536.72 g/mol
Exact Mass536.34
IUPAC Name4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide
SMILESCC(C)(C)OCC(CO)NC(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
InChIInChI=1S/C31H44N4O4/c1-31(2,3)38-21-24(20-36)33-29(37)17-16-28(22-10-6-4-7-11-22)35-19-23-18-26(14-15-27(23)34-30(35)32)39-25-12-8-5-9-13-25/h5,8-9,12-15,18,22,24,28,36H,4,6-7,10-11,16-17,19-21H2,1-3H3,(H2,32,34)(H,33,37)
InChIKeyCLCXCHDJXXSQNZ-UHFFFAOYSA-N
XLogP5.26
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide?
The IUPAC name of 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide (CID 67023485) is 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide.
What is the SMILES notation for 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide?
The canonical SMILES for 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide is CC(C)(C)OCC(CO)NC(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N.
What is the InChIKey of 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide?
The InChIKey is CLCXCHDJXXSQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-31(2,3)38-21-24(20-36)33-29(37)17-16-28(22-10-6-4-7-11-22)35-19-23-18-26(14-15-27(23)34-30(35)32)39-25-12-8-5-9-13-25/h5,8-9,12-15,18,22,24,28,36H,4,6-7,10-11,16-17,19-21H2,1-3H3,(H2,32,34)(H,33,37).
What are the key properties of 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide?
4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide has a molecular weight of 536.72 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide is sourced from PubChem (CID 67023485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).