3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide

C26H28N4OS — CID 118304340

IUPAC3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
SMILESCc1cc(C)nc(Sc2cccc(NC(=O)c3cccc(C4CC4NCC4CC4)c3)c2)n1
InChIInChI=1S/C26H28N4OS/c1-16-11-17(2)29-26(28-16)32-22-8-4-7-21(13-22)30-25(31)20-6-3-5-19(12-20)23-14-24(23)27-15-18-9-10-18/h3-8,11-13,18,23-24,27H,9-10,14-15H2,1-2H3,(H,30,31)
InChIKeyGSIDVNWWAWOESQ-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.35
Rot. Bonds8

About 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide

3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide (PubChem CID 118304340) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
PubChem CID118304340
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
SMILESCc1cc(C)nc(Sc2cccc(NC(=O)c3cccc(C4CC4NCC4CC4)c3)c2)n1
InChIInChI=1S/C26H28N4OS/c1-16-11-17(2)29-26(28-16)32-22-8-4-7-21(13-22)30-25(31)20-6-3-5-19(12-20)23-14-24(23)27-15-18-9-10-18/h3-8,11-13,18,23-24,27H,9-10,14-15H2,1-2H3,(H,30,31)
InChIKeyGSIDVNWWAWOESQ-UHFFFAOYSA-N
XLogP5.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide (CID 118304340) is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide is Cc1cc(C)nc(Sc2cccc(NC(=O)c3cccc(C4CC4NCC4CC4)c3)c2)n1.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The InChIKey is GSIDVNWWAWOESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-16-11-17(2)29-26(28-16)32-22-8-4-7-21(13-22)30-25(31)20-6-3-5-19(12-20)23-14-24(23)27-15-18-9-10-18/h3-8,11-13,18,23-24,27H,9-10,14-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide has a molecular weight of 444.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide is sourced from PubChem (CID 118304340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).