4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide

C40H43N5O4S — CID 70694215

IUPAC4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCCN(CCCC)c1ncc(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C40H43N5O4S/c1-4-6-21-44(22-7-5-2)40-41-26-28(3)37(42-40)35-19-17-32(25-36(35)39(47)45-23-20-30-13-9-11-15-33(30)27-45)38(46)43-50(48,49)34-18-16-29-12-8-10-14-31(29)24-34/h8-19,24-26H,4-7,20-23,27H2,1-3H3,(H,43,46)
InChIKeyYRIBGOHUUKKXHR-UHFFFAOYSA-N
MW689.88 g/mol
LogP7.33
Rot. Bonds12

About 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide

4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 70694215) has the molecular formula C40H43N5O4S and a molecular weight of 689.88 g/mol. Its IUPAC name is 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
PubChem CID70694215
Molecular FormulaC40H43N5O4S
Molecular Weight689.88 g/mol
Exact Mass689.30
IUPAC Name4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCCN(CCCC)c1ncc(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C40H43N5O4S/c1-4-6-21-44(22-7-5-2)40-41-26-28(3)37(42-40)35-19-17-32(25-36(35)39(47)45-23-20-30-13-9-11-15-33(30)27-45)38(46)43-50(48,49)34-18-16-29-12-8-10-14-31(29)24-34/h8-19,24-26H,4-7,20-23,27H2,1-3H3,(H,43,46)
InChIKeyYRIBGOHUUKKXHR-UHFFFAOYSA-N
XLogP7.33
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.88
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The IUPAC name of 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide (CID 70694215) is 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide.
What is the SMILES notation for 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The canonical SMILES for 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide is CCCCN(CCCC)c1ncc(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The InChIKey is YRIBGOHUUKKXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O4S/c1-4-6-21-44(22-7-5-2)40-41-26-28(3)37(42-40)35-19-17-32(25-36(35)39(47)45-23-20-30-13-9-11-15-33(30)27-45)38(46)43-50(48,49)34-18-16-29-12-8-10-14-31(29)24-34/h8-19,24-26H,4-7,20-23,27H2,1-3H3,(H,43,46).
What are the key properties of 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 689.88 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 70694215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).