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

C29H33F2N7O4S — CID 135240321

IUPAC(2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
SMILESCOC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)C[C@H]1C
InChIInChI=1S/C29H33F2N7O4S/c1-17-15-37(2)11-12-38(17)23(16-42-3)28(39)34-22-9-5-7-18-19(13-32-27(18)22)26-20(30)14-33-29(36-26)35-21-8-6-10-24(25(21)31)43(4,40)41/h5-10,13-14,17,23,32H,11-12,15-16H2,1-4H3,(H,34,39)(H,33,35,36)/t17-,23+/m1/s1
InChIKeyWSHZBGCKYOFMRN-HXOBKFHXSA-N
MW613.69 g/mol
LogP3.64
Rot. Bonds9

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

(2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (PubChem CID 135240321) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
PubChem CID135240321
Molecular FormulaC29H33F2N7O4S
Molecular Weight613.69 g/mol
Exact Mass613.23
IUPAC Name(2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
SMILESCOC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)C[C@H]1C
InChIInChI=1S/C29H33F2N7O4S/c1-17-15-37(2)11-12-38(17)23(16-42-3)28(39)34-22-9-5-7-18-19(13-32-27(18)22)26-20(30)14-33-29(36-26)35-21-8-6-10-24(25(21)31)43(4,40)41/h5-10,13-14,17,23,32H,11-12,15-16H2,1-4H3,(H,34,39)(H,33,35,36)/t17-,23+/m1/s1
InChIKeyWSHZBGCKYOFMRN-HXOBKFHXSA-N
XLogP3.64
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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CID 135240395
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CID 135240383
US10961228, Example 16
CID 135240581
US10961228, Example 14
CID 135240665
US10961228, Example 26
CID 135240312
US10961228, Example 1
CID 135240314
US10961228, Example 33
CID 135240315
US10961228, Example 46
CID 135240318
US10961228, Example 48
CID 135240325
US10961228, Example 24
CID 135240330
US10961228, Example 62
CID 135240337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The IUPAC name of (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (CID 135240321) is (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.
What is the SMILES notation for (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The canonical SMILES for (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is COC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)C[C@H]1C.
What is the InChIKey of (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The InChIKey is WSHZBGCKYOFMRN-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-17-15-37(2)11-12-38(17)23(16-42-3)28(39)34-22-9-5-7-18-19(13-32-27(18)22)26-20(30)14-33-29(36-26)35-21-8-6-10-24(25(21)31)43(4,40)41/h5-10,13-14,17,23,32H,11-12,15-16H2,1-4H3,(H,34,39)(H,33,35,36)/t17-,23+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
(2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide has a molecular weight of 613.69 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is sourced from PubChem (CID 135240321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).