4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide

C33H39Cl2N7O3S — CID 57333987

IUPAC4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
SMILESCC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1
InChIInChI=1S/C33H39Cl2N7O3S/c1-22(23-5-7-24(34)8-6-23)19-38-32(43)27-20-37-30(18-36)39-31(27)41-12-11-26(21-41)46(44,45)29-10-9-25(17-28(29)35)40-13-15-42(16-14-40)33(2,3)4/h5-10,17,20,22,26H,11-16,19,21H2,1-4H3,(H,38,43)/t22?,26-/m0/s1
InChIKeyNJRGPFBQQZIIIB-XGCAABAXSA-N
MW684.69 g/mol
LogP5.16
Rot. Bonds8

About 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide

4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide (PubChem CID 57333987) has the molecular formula C33H39Cl2N7O3S and a molecular weight of 684.69 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
PubChem CID57333987
Molecular FormulaC33H39Cl2N7O3S
Molecular Weight684.69 g/mol
Exact Mass683.22
IUPAC Name4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
SMILESCC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1
InChIInChI=1S/C33H39Cl2N7O3S/c1-22(23-5-7-24(34)8-6-23)19-38-32(43)27-20-37-30(18-36)39-31(27)41-12-11-26(21-41)46(44,45)29-10-9-25(17-28(29)35)40-13-15-42(16-14-40)33(2,3)4/h5-10,17,20,22,26H,11-16,19,21H2,1-4H3,(H,38,43)/t22?,26-/m0/s1
InChIKeyNJRGPFBQQZIIIB-XGCAABAXSA-N
XLogP5.16
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
The IUPAC name of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide (CID 57333987) is 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide is CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
The InChIKey is NJRGPFBQQZIIIB-XGCAABAXSA-N. The full InChI is InChI=1S/C33H39Cl2N7O3S/c1-22(23-5-7-24(34)8-6-23)19-38-32(43)27-20-37-30(18-36)39-31(27)41-12-11-26(21-41)46(44,45)29-10-9-25(17-28(29)35)40-13-15-42(16-14-40)33(2,3)4/h5-10,17,20,22,26H,11-16,19,21H2,1-4H3,(H,38,43)/t22?,26-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide has a molecular weight of 684.69 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide is sourced from PubChem (CID 57333987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).