N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

C35H43FN8O3S — CID 129044239

IUPACN-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NSc2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C35H43FN8O3S/c1-35(2,3)31(40-30(45)20-37-4)33(47)44-21-26(41-48-28-9-6-5-7-10-28)19-27(44)22-42(18-15-24-11-13-25(36)14-12-24)32(46)29-23-43-17-8-16-38-34(43)39-29/h5-14,16-17,23,26-27,31,37,41H,15,18-22H2,1-4H3,(H,40,45)
InChIKeyPYRNDOGYHRFSDM-UHFFFAOYSA-N
MW674.85 g/mol
LogP3.57
Rot. Bonds13

About N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 129044239) has the molecular formula C35H43FN8O3S and a molecular weight of 674.85 g/mol. Its IUPAC name is N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID129044239
Molecular FormulaC35H43FN8O3S
Molecular Weight674.85 g/mol
Exact Mass674.32
IUPAC NameN-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NSc2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C35H43FN8O3S/c1-35(2,3)31(40-30(45)20-37-4)33(47)44-21-26(41-48-28-9-6-5-7-10-28)19-27(44)22-42(18-15-24-11-13-25(36)14-12-24)32(46)29-23-43-17-8-16-38-34(43)39-29/h5-14,16-17,23,26-27,31,37,41H,15,18-22H2,1-4H3,(H,40,45)
InChIKeyPYRNDOGYHRFSDM-UHFFFAOYSA-N
XLogP3.57
TPSA123.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.85
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-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 N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (CID 129044239) is N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is CNCC(=O)NC(C(=O)N1CC(NSc2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.
What is the InChIKey of N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is PYRNDOGYHRFSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8O3S/c1-35(2,3)31(40-30(45)20-37-4)33(47)44-21-26(41-48-28-9-6-5-7-10-28)19-27(44)22-42(18-15-24-11-13-25(36)14-12-24)32(46)29-23-43-17-8-16-38-34(43)39-29/h5-14,16-17,23,26-27,31,37,41H,15,18-22H2,1-4H3,(H,40,45).
What are the key properties of N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 674.85 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(phenylsulfanylamino)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 129044239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).