N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide

C36H40FN7O5S — CID 135240804

IUPACN-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(C[C@H](CNC(=O)c3ccccc3O)N3CCN(CCO)CC3)cccc12
InChIInChI=1S/C36H40FN7O5S/c1-23-20-40-36(41-29-10-6-12-31(32(29)37)50(2,48)49)42-33(23)28-22-38-34-24(7-5-9-26(28)34)19-25(44-15-13-43(14-16-44)17-18-45)21-39-35(47)27-8-3-4-11-30(27)46/h3-12,20,22,25,38,45-46H,13-19,21H2,1-2H3,(H,39,47)(H,40,41,42)/t25-/m1/s1
InChIKeyCQMFEPSQNLZXGN-RUZDIDTESA-N
MW701.83 g/mol
LogP3.88
Rot. Bonds12

About N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide

N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide (PubChem CID 135240804) has the molecular formula C36H40FN7O5S and a molecular weight of 701.83 g/mol. Its IUPAC name is N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide
PubChem CID135240804
Molecular FormulaC36H40FN7O5S
Molecular Weight701.83 g/mol
Exact Mass701.28
IUPAC NameN-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(C[C@H](CNC(=O)c3ccccc3O)N3CCN(CCO)CC3)cccc12
InChIInChI=1S/C36H40FN7O5S/c1-23-20-40-36(41-29-10-6-12-31(32(29)37)50(2,48)49)42-33(23)28-22-38-34-24(7-5-9-26(28)34)19-25(44-15-13-43(14-16-44)17-18-45)21-39-35(47)27-8-3-4-11-30(27)46/h3-12,20,22,25,38,45-46H,13-19,21H2,1-2H3,(H,39,47)(H,40,41,42)/t25-/m1/s1
InChIKeyCQMFEPSQNLZXGN-RUZDIDTESA-N
XLogP3.88
TPSA163.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.83
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(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-[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
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
CID 135240384
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
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-[(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
N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 153289172
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide?
The IUPAC name of N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide (CID 135240804) is N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(C[C@H](CNC(=O)c3ccccc3O)N3CCN(CCO)CC3)cccc12.
What is the InChIKey of N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide?
The InChIKey is CQMFEPSQNLZXGN-RUZDIDTESA-N. The full InChI is InChI=1S/C36H40FN7O5S/c1-23-20-40-36(41-29-10-6-12-31(32(29)37)50(2,48)49)42-33(23)28-22-38-34-24(7-5-9-26(28)34)19-25(44-15-13-43(14-16-44)17-18-45)21-39-35(47)27-8-3-4-11-30(27)46/h3-12,20,22,25,38,45-46H,13-19,21H2,1-2H3,(H,39,47)(H,40,41,42)/t25-/m1/s1.
What are the key properties of N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide?
N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide has a molecular weight of 701.83 g/mol, XLogP of 3.88, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 135240804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).