(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide

C29H34FN7O3S — CID 135240355

IUPAC(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3C[C@H](C)N[C@@H](C)C3)cccc12
InChIInChI=1S/C29H34FN7O3S/c1-16-12-32-29(35-22-9-7-11-24(25(22)30)41(5,39)40)36-26(16)21-13-31-27-20(21)8-6-10-23(27)34-28(38)19(4)37-14-17(2)33-18(3)15-37/h6-13,17-19,31,33H,14-15H2,1-5H3,(H,34,38)(H,32,35,36)/t17-,18-,19+/m0/s1
InChIKeyNJYLPECDVDEDSZ-GBESFXJTSA-N
MW579.70 g/mol
LogP4.23
Rot. Bonds7

About (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide

(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide (PubChem CID 135240355) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide
PubChem CID135240355
Molecular FormulaC29H34FN7O3S
Molecular Weight579.70 g/mol
Exact Mass579.24
IUPAC Name(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3C[C@H](C)N[C@@H](C)C3)cccc12
InChIInChI=1S/C29H34FN7O3S/c1-16-12-32-29(35-22-9-7-11-24(25(22)30)41(5,39)40)36-26(16)21-13-31-27-20(21)8-6-10-23(27)34-28(38)19(4)37-14-17(2)33-18(3)15-37/h6-13,17-19,31,33H,14-15H2,1-5H3,(H,34,38)(H,32,35,36)/t17-,18-,19+/m0/s1
InChIKeyNJYLPECDVDEDSZ-GBESFXJTSA-N
XLogP4.23
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide 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 (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The IUPAC name of (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide (CID 135240355) is (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide.
What is the SMILES notation for (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The canonical SMILES for (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3C[C@H](C)N[C@@H](C)C3)cccc12.
What is the InChIKey of (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The InChIKey is NJYLPECDVDEDSZ-GBESFXJTSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c1-16-12-32-29(35-22-9-7-11-24(25(22)30)41(5,39)40)36-26(16)21-13-31-27-20(21)8-6-10-23(27)34-28(38)19(4)37-14-17(2)33-18(3)15-37/h6-13,17-19,31,33H,14-15H2,1-5H3,(H,34,38)(H,32,35,36)/t17-,18-,19+/m0/s1.
What are the key properties of (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide has a molecular weight of 579.70 g/mol, XLogP of 4.23, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide is sourced from PubChem (CID 135240355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).