N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide

C43H53N7O4S — CID 72784180

IUPACN-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)C(NS(=O)(=O)C4CC4)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C43H53N7O4S/c1-31-39(32(2)46-30-45-31)42(52)48-26-22-43(3,23-27-48)49-24-20-37(21-25-49)50(29-34-10-6-4-7-11-34)36-16-14-33(15-17-36)28-44-41(51)40(35-12-8-5-9-13-35)47-55(53,54)38-18-19-38/h4-17,30,37-38,40,47H,18-29H2,1-3H3,(H,44,51)
InChIKeyGQICWKDEZAIRLZ-UHFFFAOYSA-N
MW764.01 g/mol
LogP5.70
Rot. Bonds13

About N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide

N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide (PubChem CID 72784180) has the molecular formula C43H53N7O4S and a molecular weight of 764.01 g/mol. Its IUPAC name is N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide
PubChem CID72784180
Molecular FormulaC43H53N7O4S
Molecular Weight764.01 g/mol
Exact Mass763.39
IUPAC NameN-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)C(NS(=O)(=O)C4CC4)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C43H53N7O4S/c1-31-39(32(2)46-30-45-31)42(52)48-26-22-43(3,23-27-48)49-24-20-37(21-25-49)50(29-34-10-6-4-7-11-34)36-16-14-33(15-17-36)28-44-41(51)40(35-12-8-5-9-13-35)47-55(53,54)38-18-19-38/h4-17,30,37-38,40,47H,18-29H2,1-3H3,(H,44,51)
InChIKeyGQICWKDEZAIRLZ-UHFFFAOYSA-N
XLogP5.70
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.01
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide 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 N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide?
The IUPAC name of N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide (CID 72784180) is N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide.
What is the SMILES notation for N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide?
The canonical SMILES for N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNC(=O)C(NS(=O)(=O)C4CC4)c4ccccc4)cc3)CC2)CC1.
What is the InChIKey of N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide?
The InChIKey is GQICWKDEZAIRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N7O4S/c1-31-39(32(2)46-30-45-31)42(52)48-26-22-43(3,23-27-48)49-24-20-37(21-25-49)50(29-34-10-6-4-7-11-34)36-16-14-33(15-17-36)28-44-41(51)40(35-12-8-5-9-13-35)47-55(53,54)38-18-19-38/h4-17,30,37-38,40,47H,18-29H2,1-3H3,(H,44,51).
What are the key properties of N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide?
N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide has a molecular weight of 764.01 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide is sourced from PubChem (CID 72784180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).