N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide

C33H38N8O5S — CID 171849409

IUPACN-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide
SMILESCNC(=O)CCc1ccc(C(=O)NCc2cccc(N3CCN(c4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4OC)CC3)c2)cc1
InChIInChI=1S/C33H38N8O5S/c1-35-30(42)14-11-23-9-12-25(13-10-23)32(43)36-21-24-5-3-7-27(19-24)40-15-17-41(18-16-40)31-29(46-2)22-37-33(39-31)38-26-6-4-8-28(20-26)47(34,44)45/h3-10,12-13,19-20,22H,11,14-18,21H2,1-2H3,(H,35,42)(H,36,43)(H2,34,44,45)(H,37,38,39)
InChIKeyHSNLCCKRVCPONE-UHFFFAOYSA-N
MW658.79 g/mol
LogP2.81
Rot. Bonds12

About N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide

N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide (PubChem CID 171849409) has the molecular formula C33H38N8O5S and a molecular weight of 658.79 g/mol. Its IUPAC name is N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide
PubChem CID171849409
Molecular FormulaC33H38N8O5S
Molecular Weight658.79 g/mol
Exact Mass658.27
IUPAC NameN-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide
SMILESCNC(=O)CCc1ccc(C(=O)NCc2cccc(N3CCN(c4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4OC)CC3)c2)cc1
InChIInChI=1S/C33H38N8O5S/c1-35-30(42)14-11-23-9-12-25(13-10-23)32(43)36-21-24-5-3-7-27(19-24)40-15-17-41(18-16-40)31-29(46-2)22-37-33(39-31)38-26-6-4-8-28(20-26)47(34,44)45/h3-10,12-13,19-20,22H,11,14-18,21H2,1-2H3,(H,35,42)(H,36,43)(H2,34,44,45)(H,37,38,39)
InChIKeyHSNLCCKRVCPONE-UHFFFAOYSA-N
XLogP2.81
TPSA171.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.79
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide?
The IUPAC name of N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide (CID 171849409) is N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide.
What is the SMILES notation for N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide?
The canonical SMILES for N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide is CNC(=O)CCc1ccc(C(=O)NCc2cccc(N3CCN(c4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4OC)CC3)c2)cc1.
What is the InChIKey of N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide?
The InChIKey is HSNLCCKRVCPONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O5S/c1-35-30(42)14-11-23-9-12-25(13-10-23)32(43)36-21-24-5-3-7-27(19-24)40-15-17-41(18-16-40)31-29(46-2)22-37-33(39-31)38-26-6-4-8-28(20-26)47(34,44)45/h3-10,12-13,19-20,22H,11,14-18,21H2,1-2H3,(H,35,42)(H,36,43)(H2,34,44,45)(H,37,38,39).
What are the key properties of N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide?
N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide has a molecular weight of 658.79 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 171849409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).