2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide

C38H39ClN6O4S — CID 123873171

IUPAC2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)c(C(=O)c3cccc4c3CC(CN)NC4)c2)n1
InChIInChI=1S/C38H39ClN6O4S/c1-3-16-45(17-4-2)38-42-23-34(39)35(43-38)26-13-15-31(37(47)44-50(48,49)29-14-12-24-8-5-6-9-25(24)18-29)33(19-26)36(46)30-11-7-10-27-22-41-28(21-40)20-32(27)30/h5-15,18-19,23,28,41H,3-4,16-17,20-22,40H2,1-2H3,(H,44,47)
InChIKeyPNVXLNNEUMEIAZ-UHFFFAOYSA-N
MW711.29 g/mol
LogP5.90
Rot. Bonds12

About 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide

2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 123873171) has the molecular formula C38H39ClN6O4S and a molecular weight of 711.29 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
PubChem CID123873171
Molecular FormulaC38H39ClN6O4S
Molecular Weight711.29 g/mol
Exact Mass710.24
IUPAC Name2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)c(C(=O)c3cccc4c3CC(CN)NC4)c2)n1
InChIInChI=1S/C38H39ClN6O4S/c1-3-16-45(17-4-2)38-42-23-34(39)35(43-38)26-13-15-31(37(47)44-50(48,49)29-14-12-24-8-5-6-9-25(24)18-29)33(19-26)36(46)30-11-7-10-27-22-41-28(21-40)20-32(27)30/h5-15,18-19,23,28,41H,3-4,16-17,20-22,40H2,1-2H3,(H,44,47)
InChIKeyPNVXLNNEUMEIAZ-UHFFFAOYSA-N
XLogP5.90
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.29
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
The IUPAC name of 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide (CID 123873171) is 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide.
What is the SMILES notation for 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
The canonical SMILES for 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide is CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)c(C(=O)c3cccc4c3CC(CN)NC4)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
The InChIKey is PNVXLNNEUMEIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN6O4S/c1-3-16-45(17-4-2)38-42-23-34(39)35(43-38)26-13-15-31(37(47)44-50(48,49)29-14-12-24-8-5-6-9-25(24)18-29)33(19-26)36(46)30-11-7-10-27-22-41-28(21-40)20-32(27)30/h5-15,18-19,23,28,41H,3-4,16-17,20-22,40H2,1-2H3,(H,44,47).
What are the key properties of 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 711.29 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 123873171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).