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

C29H34FN7O3S — CID 135240665

IUPAC(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H34FN7O3S/c1-5-23(37-14-12-36(3)13-15-37)28(38)33-22-10-6-8-19-20(17-31-27(19)22)26-18(2)16-32-29(35-26)34-21-9-7-11-24(25(21)30)41(4,39)40/h6-11,16-17,23,31H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35)/t23-/m1/s1
InChIKeyIVRBIACRKQZTJW-HSZRJFAPSA-N
MW579.70 g/mol
LogP4.18
Rot. Bonds8

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

(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 135240665) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID135240665
Molecular FormulaC29H34FN7O3S
Molecular Weight579.70 g/mol
Exact Mass579.24
IUPAC Name(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H34FN7O3S/c1-5-23(37-14-12-36(3)13-15-37)28(38)33-22-10-6-8-19-20(17-31-27(19)22)26-18(2)16-32-29(35-26)34-21-9-7-11-24(25(21)30)41(4,39)40/h6-11,16-17,23,31H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35)/t23-/m1/s1
InChIKeyIVRBIACRKQZTJW-HSZRJFAPSA-N
XLogP4.18
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
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)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 135240665) is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is IVRBIACRKQZTJW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c1-5-23(37-14-12-36(3)13-15-37)28(38)33-22-10-6-8-19-20(17-31-27(19)22)26-18(2)16-32-29(35-26)34-21-9-7-11-24(25(21)30)41(4,39)40/h6-11,16-17,23,31H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35)/t23-/m1/s1.
What are the key properties of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 579.70 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 135240665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).