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

C29H34FN7O3S — CID 135240325

IUPAC(2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)C[C@H]3C)cccc12
InChIInChI=1S/C29H34FN7O3S/c1-17-14-32-29(34-22-9-7-11-24(25(22)30)41(5,39)40)35-26(17)21-15-31-27-20(21)8-6-10-23(27)33-28(38)19(3)37-13-12-36(4)16-18(37)2/h6-11,14-15,18-19,31H,12-13,16H2,1-5H3,(H,33,38)(H,32,34,35)/t18-,19-/m1/s1
InChIKeyNLJCXGVRKJIAQZ-RTBURBONSA-N
MW579.70 g/mol
LogP4.18
Rot. Bonds7

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

(2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide (PubChem CID 135240325) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide
PubChem CID135240325
Molecular FormulaC29H34FN7O3S
Molecular Weight579.70 g/mol
Exact Mass579.24
IUPAC Name(2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)C[C@H]3C)cccc12
InChIInChI=1S/C29H34FN7O3S/c1-17-14-32-29(34-22-9-7-11-24(25(22)30)41(5,39)40)35-26(17)21-15-31-27-20(21)8-6-10-23(27)33-28(38)19(3)37-13-12-36(4)16-18(37)2/h6-11,14-15,18-19,31H,12-13,16H2,1-5H3,(H,33,38)(H,32,34,35)/t18-,19-/m1/s1
InChIKeyNLJCXGVRKJIAQZ-RTBURBONSA-N
XLogP4.18
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The IUPAC name of (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide (CID 135240325) is (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide.
What is the SMILES notation for (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The canonical SMILES for (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)C[C@H]3C)cccc12.
What is the InChIKey of (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The InChIKey is NLJCXGVRKJIAQZ-RTBURBONSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c1-17-14-32-29(34-22-9-7-11-24(25(22)30)41(5,39)40)35-26(17)21-15-31-27-20(21)8-6-10-23(27)33-28(38)19(3)37-13-12-36(4)16-18(37)2/h6-11,14-15,18-19,31H,12-13,16H2,1-5H3,(H,33,38)(H,32,34,35)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide?
(2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide has a molecular weight of 579.70 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]propanamide is sourced from PubChem (CID 135240325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).