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

C30H36FN7O4S — CID 135240337

IUPAC(2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C30H36FN7O4S/c1-5-42-18-24(38-14-12-37(3)13-15-38)29(39)34-23-10-6-8-20-21(17-32-28(20)23)27-19(2)16-33-30(36-27)35-22-9-7-11-25(26(22)31)43(4,40)41/h6-11,16-17,24,32H,5,12-15,18H2,1-4H3,(H,34,39)(H,33,35,36)/t24-/m1/s1
InChIKeyOEFHVDNQXRLETJ-XMMPIXPASA-N
MW609.73 g/mol
LogP3.81
Rot. Bonds10

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

(2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 135240337) has the molecular formula C30H36FN7O4S and a molecular weight of 609.73 g/mol. Its IUPAC name is (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID135240337
Molecular FormulaC30H36FN7O4S
Molecular Weight609.73 g/mol
Exact Mass609.25
IUPAC Name(2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C30H36FN7O4S/c1-5-42-18-24(38-14-12-37(3)13-15-38)29(39)34-23-10-6-8-20-21(17-32-28(20)23)27-19(2)16-33-30(36-27)35-22-9-7-11-25(26(22)31)43(4,40)41/h6-11,16-17,24,32H,5,12-15,18H2,1-4H3,(H,34,39)(H,33,35,36)/t24-/m1/s1
InChIKeyOEFHVDNQXRLETJ-XMMPIXPASA-N
XLogP3.81
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide with MolForge

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Related Compounds

Azd-4604
CID 135240395
US10961228, Example 2
CID 135240327
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CID 135240383
US10961228, Example 16
CID 135240581
US10961228, Example 14
CID 135240665
US10961228, Example 26
CID 135240312
US10961228, Example 1
CID 135240314
US10961228, Example 33
CID 135240315
US10961228, Example 46
CID 135240318
US10961228, Example 56
CID 135240321
US10961228, Example 48
CID 135240325
US10961228, Example 24
CID 135240330

Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 135240337) is (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is CCOC[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)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is OEFHVDNQXRLETJ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36FN7O4S/c1-5-42-18-24(38-14-12-37(3)13-15-38)29(39)34-23-10-6-8-20-21(17-32-28(20)23)27-19(2)16-33-30(36-27)35-22-9-7-11-25(26(22)31)43(4,40)41/h6-11,16-17,24,32H,5,12-15,18H2,1-4H3,(H,34,39)(H,33,35,36)/t24-/m1/s1.
What are the key properties of (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 609.73 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethoxy-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 135240337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).