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

C30H36FN7O3S — CID 135240312

IUPAC(2R)-2-[(3R,5R)-3,5-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)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C30H36FN7O3S/c1-6-24(38-15-18(3)34-19(4)16-38)29(39)35-23-11-7-9-20-21(14-32-28(20)23)27-17(2)13-33-30(37-27)36-22-10-8-12-25(26(22)31)42(5,40)41/h7-14,18-19,24,32,34H,6,15-16H2,1-5H3,(H,35,39)(H,33,36,37)/t18-,19-,24-/m1/s1
InChIKeyLATWILRPFLZXJH-KHCICDEESA-N
MW593.73 g/mol
LogP4.62
Rot. Bonds8

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

(2R)-2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide (PubChem CID 135240312) has the molecular formula C30H36FN7O3S and a molecular weight of 593.73 g/mol. Its IUPAC name is (2R)-2-[(3R,5R)-3,5-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-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide
PubChem CID135240312
Molecular FormulaC30H36FN7O3S
Molecular Weight593.73 g/mol
Exact Mass593.26
IUPAC Name(2R)-2-[(3R,5R)-3,5-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)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C30H36FN7O3S/c1-6-24(38-15-18(3)34-19(4)16-38)29(39)35-23-11-7-9-20-21(14-32-28(20)23)27-17(2)13-33-30(37-27)36-22-10-8-12-25(26(22)31)42(5,40)41/h7-14,18-19,24,32,34H,6,15-16H2,1-5H3,(H,35,39)(H,33,36,37)/t18-,19-,24-/m1/s1
InChIKeyLATWILRPFLZXJH-KHCICDEESA-N
XLogP4.62
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,5R)-3,5-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-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide (CID 135240312) is (2R)-2-[(3R,5R)-3,5-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-[(3R,5R)-3,5-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-[(3R,5R)-3,5-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)N1C[C@@H](C)N[C@H](C)C1.
What is the InChIKey of (2R)-2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide?
The InChIKey is LATWILRPFLZXJH-KHCICDEESA-N. The full InChI is InChI=1S/C30H36FN7O3S/c1-6-24(38-15-18(3)34-19(4)16-38)29(39)35-23-11-7-9-20-21(14-32-28(20)23)27-17(2)13-33-30(37-27)36-22-10-8-12-25(26(22)31)42(5,40)41/h7-14,18-19,24,32,34H,6,15-16H2,1-5H3,(H,35,39)(H,33,36,37)/t18-,19-,24-/m1/s1.
What are the key properties of (2R)-2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide?
(2R)-2-[(3R,5R)-3,5-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 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide is sourced from PubChem (CID 135240312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).