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

C30H36FN7O4S — CID 135240605

IUPAC2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)C[C@H]1C
InChIInChI=1S/C30H36FN7O4S/c1-18-14-33-30(35-22-9-7-11-25(26(22)31)43(5,40)41)36-27(18)21-15-32-28-20(21)8-6-10-23(28)34-29(39)24(17-42-4)38-13-12-37(3)16-19(38)2/h6-11,14-15,19,24,32H,12-13,16-17H2,1-5H3,(H,34,39)(H,33,35,36)/t19-,24?/m1/s1
InChIKeyMAZZDWBGKGDHRC-PHSANKKPSA-N
MW609.73 g/mol
LogP3.81
Rot. Bonds9

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

2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (PubChem CID 135240605) has the molecular formula C30H36FN7O4S and a molecular weight of 609.73 g/mol. Its IUPAC name is 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.

Molecular Properties

Compound Name2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
PubChem CID135240605
Molecular FormulaC30H36FN7O4S
Molecular Weight609.73 g/mol
Exact Mass609.25
IUPAC Name2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)C[C@H]1C
InChIInChI=1S/C30H36FN7O4S/c1-18-14-33-30(35-22-9-7-11-25(26(22)31)43(5,40)41)36-27(18)21-15-32-28-20(21)8-6-10-23(28)34-29(39)24(17-42-4)38-13-12-37(3)16-19(38)2/h6-11,14-15,19,24,32H,12-13,16-17H2,1-5H3,(H,34,39)(H,33,35,36)/t19-,24?/m1/s1
InChIKeyMAZZDWBGKGDHRC-PHSANKKPSA-N
XLogP3.81
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide with MolForge

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Related Compounds

2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
CID 135240606
2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
CID 135240440
(3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 161125415
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 135240546
2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide
CID 153289173
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
CID 135240384
(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
CID 146498248
(3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 161439555
N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 153289172
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 135240393
1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea
CID 162489211
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 135240320

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The IUPAC name of 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (CID 135240605) is 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.
What is the SMILES notation for 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The canonical SMILES for 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is COCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)C[C@H]1C.
What is the InChIKey of 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The InChIKey is MAZZDWBGKGDHRC-PHSANKKPSA-N. The full InChI is InChI=1S/C30H36FN7O4S/c1-18-14-33-30(35-22-9-7-11-25(26(22)31)43(5,40)41)36-27(18)21-15-32-28-20(21)8-6-10-23(28)34-29(39)24(17-42-4)38-13-12-37(3)16-19(38)2/h6-11,14-15,19,24,32H,12-13,16-17H2,1-5H3,(H,34,39)(H,33,35,36)/t19-,24?/m1/s1.
What are the key properties of 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide has a molecular weight of 609.73 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is sourced from PubChem (CID 135240605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).