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

C39H41N5O4S — CID 70687971

IUPAC4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C39H41N5O4S/c1-3-5-22-43(23-6-4-2)39-40-21-19-36(41-39)34-18-16-31(26-35(34)38(46)44-24-20-29-12-8-10-14-32(29)27-44)37(45)42-49(47,48)33-17-15-28-11-7-9-13-30(28)25-33/h7-19,21,25-26H,3-6,20,22-24,27H2,1-2H3,(H,42,45)
InChIKeyRYKMGJGBPTWFIA-UHFFFAOYSA-N
MW675.86 g/mol
LogP7.02
Rot. Bonds12

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

4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 70687971) has the molecular formula C39H41N5O4S and a molecular weight of 675.86 g/mol. Its IUPAC name is 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
PubChem CID70687971
Molecular FormulaC39H41N5O4S
Molecular Weight675.86 g/mol
Exact Mass675.29
IUPAC Name4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C39H41N5O4S/c1-3-5-22-43(23-6-4-2)39-40-21-19-36(41-39)34-18-16-31(26-35(34)38(46)44-24-20-29-12-8-10-14-32(29)27-44)37(45)42-49(47,48)33-17-15-28-11-7-9-13-30(28)25-33/h7-19,21,25-26H,3-6,20,22-24,27H2,1-2H3,(H,42,45)
InChIKeyRYKMGJGBPTWFIA-UHFFFAOYSA-N
XLogP7.02
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The IUPAC name of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide (CID 70687971) is 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide.
What is the SMILES notation for 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The canonical SMILES for 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide is CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
The InChIKey is RYKMGJGBPTWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O4S/c1-3-5-22-43(23-6-4-2)39-40-21-19-36(41-39)34-18-16-31(26-35(34)38(46)44-24-20-29-12-8-10-14-32(29)27-44)37(45)42-49(47,48)33-17-15-28-11-7-9-13-30(28)25-33/h7-19,21,25-26H,3-6,20,22-24,27H2,1-2H3,(H,42,45).
What are the key properties of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide?
4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 675.86 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 70687971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).