(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one

C26H33FN4O3 — CID 159719702

IUPAC(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one
SMILESCCCC[C@H](CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)ccc12
InChIInChI=1S/C26H33FN4O3/c1-5-6-7-20(11-8-17(2)32)29-25-22-13-10-19(27)14-23(22)30-26(31-25)28-16-18-9-12-21(33-3)15-24(18)34-4/h9-10,12-15,20H,5-8,11,16H2,1-4H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKeyULDSTFZTSGGGCB-HXUWFJFHSA-N
MW468.57 g/mol
LogP5.74
Rot. Bonds13

About (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one

(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one (PubChem CID 159719702) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one
PubChem CID159719702
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one
SMILESCCCC[C@H](CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)ccc12
InChIInChI=1S/C26H33FN4O3/c1-5-6-7-20(11-8-17(2)32)29-25-22-13-10-19(27)14-23(22)30-26(31-25)28-16-18-9-12-21(33-3)15-24(18)34-4/h9-10,12-15,20H,5-8,11,16H2,1-4H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKeyULDSTFZTSGGGCB-HXUWFJFHSA-N
XLogP5.74
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one with MolForge

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Related Compounds

N6-[(3,4,5-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 291270
N6-[(2,4-dimethoxyphenyl)methyl]-N6-methyl-quinazoline-2,4,6-triamine
CID 462129
4-N-[(2-methoxyphenyl)methyl]-2-N-(2-methylphenyl)quinazoline-2,4-diamine
CID 19988703
4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 45382111
N-[(3,4-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 49865083
N6-[(3,5-dimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462119
N6-[(2,4-dimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462121
N6-[(2,3,4-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462122
N6-[(2,4,6-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462124
N6-methyl-N6-[(2,3,4-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462125
N6-[(2,4,5-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462127
N'-[2-(4-Methoxy-phenyl)-quinazolin-4-yl]-N,N-dimethyl-propane-1,3-diamine
CID 2791333

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one?
The IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one (CID 159719702) is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one.
What is the SMILES notation for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one?
The canonical SMILES for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one is CCCC[C@H](CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)ccc12.
What is the InChIKey of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one?
The InChIKey is ULDSTFZTSGGGCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-5-6-7-20(11-8-17(2)32)29-25-22-13-10-19(27)14-23(22)30-26(31-25)28-16-18-9-12-21(33-3)15-24(18)34-4/h9-10,12-15,20H,5-8,11,16H2,1-4H3,(H2,28,29,30,31)/t20-/m1/s1.
What are the key properties of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one?
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one has a molecular weight of 468.57 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]nonan-2-one is sourced from PubChem (CID 159719702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).