3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C29H28N4O3S — CID 163245804

IUPAC3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1cc(OC2CNCCc3ccccc32)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C29H28N4O3S/c1-18-7-5-8-19(2)27(18)24-16-26(36-25-17-30-14-13-20-9-3-4-12-23(20)25)32-29(31-24)33-37-22-11-6-10-21(15-22)28(34)35/h3-12,15-16,25,30H,13-14,17H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyQVNZXIHTGHATLQ-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.84
Rot. Bonds7

About 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163245804) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID163245804
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1cc(OC2CNCCc3ccccc32)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C29H28N4O3S/c1-18-7-5-8-19(2)27(18)24-16-26(36-25-17-30-14-13-20-9-3-4-12-23(20)25)32-29(31-24)33-37-22-11-6-10-21(15-22)28(34)35/h3-12,15-16,25,30H,13-14,17H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyQVNZXIHTGHATLQ-UHFFFAOYSA-N
XLogP5.84
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163245804) is 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OC2CNCCc3ccccc32)nc(NSc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is QVNZXIHTGHATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-18-7-5-8-19(2)27(18)24-16-26(36-25-17-30-14-13-20-9-3-4-12-23(20)25)32-29(31-24)33-37-22-11-6-10-21(15-22)28(34)35/h3-12,15-16,25,30H,13-14,17H2,1-2H3,(H,34,35)(H,31,32,33).
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 512.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163245804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).