[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone

C32H31ClN6O3S — CID 118026277

IUPAC[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C32H31ClN6O3S/c1-37(2)24-16-14-22(15-17-24)31(40)38-18-8-9-23(20-38)35-32-34-19-28(33)30(36-32)27-21-39(29-13-7-6-12-26(27)29)43(41,42)25-10-4-3-5-11-25/h3-7,10-17,19,21,23H,8-9,18,20H2,1-2H3,(H,34,35,36)
InChIKeyJYANNRWKGHLOFI-UHFFFAOYSA-N
MW615.16 g/mol
LogP5.77
Rot. Bonds7

About [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone

[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 118026277) has the molecular formula C32H31ClN6O3S and a molecular weight of 615.16 g/mol. Its IUPAC name is [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID118026277
Molecular FormulaC32H31ClN6O3S
Molecular Weight615.16 g/mol
Exact Mass614.19
IUPAC Name[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C32H31ClN6O3S/c1-37(2)24-16-14-22(15-17-24)31(40)38-18-8-9-23(20-38)35-32-34-19-28(33)30(36-32)27-21-39(29-13-7-6-12-26(27)29)43(41,42)25-10-4-3-5-11-25/h3-7,10-17,19,21,23H,8-9,18,20H2,1-2H3,(H,34,35,36)
InChIKeyJYANNRWKGHLOFI-UHFFFAOYSA-N
XLogP5.77
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 118026277) is [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is JYANNRWKGHLOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O3S/c1-37(2)24-16-14-22(15-17-24)31(40)38-18-8-9-23(20-38)35-32-34-19-28(33)30(36-32)27-21-39(29-13-7-6-12-26(27)29)43(41,42)25-10-4-3-5-11-25/h3-7,10-17,19,21,23H,8-9,18,20H2,1-2H3,(H,34,35,36).
What are the key properties of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 615.16 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 118026277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).