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

C30H36FN7O3S — CID 135240368

IUPAC(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)C[C@@H]1C
InChIInChI=1S/C30H36FN7O3S/c1-6-24(38-14-13-37(4)17-19(38)3)29(39)34-23-11-7-9-20-21(16-32-28(20)23)27-18(2)15-33-30(36-27)35-22-10-8-12-25(26(22)31)42(5,40)41/h7-12,15-16,19,24,32H,6,13-14,17H2,1-5H3,(H,34,39)(H,33,35,36)/t19-,24+/m0/s1
InChIKeyHCRQGSALPJKLLR-YADARESESA-N
MW593.73 g/mol
LogP4.57
Rot. Bonds8

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

(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide (PubChem CID 135240368) has the molecular formula C30H36FN7O3S and a molecular weight of 593.73 g/mol. Its IUPAC name is (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide
PubChem CID135240368
Molecular FormulaC30H36FN7O3S
Molecular Weight593.73 g/mol
Exact Mass593.26
IUPAC Name(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)C[C@@H]1C
InChIInChI=1S/C30H36FN7O3S/c1-6-24(38-14-13-37(4)17-19(38)3)29(39)34-23-11-7-9-20-21(16-32-28(20)23)27-18(2)15-33-30(36-27)35-22-10-8-12-25(26(22)31)42(5,40)41/h7-12,15-16,19,24,32H,6,13-14,17H2,1-5H3,(H,34,39)(H,33,35,36)/t19-,24+/m0/s1
InChIKeyHCRQGSALPJKLLR-YADARESESA-N
XLogP4.57
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide?
The IUPAC name of (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide (CID 135240368) is (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide.
What is the SMILES notation for (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide?
The canonical SMILES for (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide is CC[C@H](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 (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide?
The InChIKey is HCRQGSALPJKLLR-YADARESESA-N. The full InChI is InChI=1S/C30H36FN7O3S/c1-6-24(38-14-13-37(4)17-19(38)3)29(39)34-23-11-7-9-20-21(16-32-28(20)23)27-18(2)15-33-30(36-27)35-22-10-8-12-25(26(22)31)42(5,40)41/h7-12,15-16,19,24,32H,6,13-14,17H2,1-5H3,(H,34,39)(H,33,35,36)/t19-,24+/m0/s1.
What are the key properties of (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide?
(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide has a molecular weight of 593.73 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide is sourced from PubChem (CID 135240368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).