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

C39H40ClN5O4S — CID 70690002

IUPAC4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCCN(CCCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C39H40ClN5O4S/c1-3-5-20-44(21-6-4-2)39-41-25-35(40)36(42-39)33-18-16-30(24-34(33)38(47)45-22-19-28-12-8-10-14-31(28)26-45)37(46)43-50(48,49)32-17-15-27-11-7-9-13-29(27)23-32/h7-18,23-25H,3-6,19-22,26H2,1-2H3,(H,43,46)
InChIKeyWDZKUHCIYKOMBQ-UHFFFAOYSA-N
MW710.30 g/mol
LogP7.67
Rot. Bonds12

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

4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 70690002) has the molecular formula C39H40ClN5O4S and a molecular weight of 710.30 g/mol. Its IUPAC name is 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
PubChem CID70690002
Molecular FormulaC39H40ClN5O4S
Molecular Weight710.30 g/mol
Exact Mass709.25
IUPAC Name4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCCN(CCCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C39H40ClN5O4S/c1-3-5-20-44(21-6-4-2)39-41-25-35(40)36(42-39)33-18-16-30(24-34(33)38(47)45-22-19-28-12-8-10-14-31(28)26-45)37(46)43-50(48,49)32-17-15-27-11-7-9-13-29(27)23-32/h7-18,23-25H,3-6,19-22,26H2,1-2H3,(H,43,46)
InChIKeyWDZKUHCIYKOMBQ-UHFFFAOYSA-N
XLogP7.67
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.30
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide (CID 70690002) is 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide is CCCCN(CCCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The InChIKey is WDZKUHCIYKOMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN5O4S/c1-3-5-20-44(21-6-4-2)39-41-25-35(40)36(42-39)33-18-16-30(24-34(33)38(47)45-22-19-28-12-8-10-14-31(28)26-45)37(46)43-50(48,49)32-17-15-27-11-7-9-13-29(27)23-32/h7-18,23-25H,3-6,19-22,26H2,1-2H3,(H,43,46).
What are the key properties of 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 710.30 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 70690002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).