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

C29H34FN7O4S — CID 135240581

IUPAC(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H34FN7O4S/c1-18-15-32-29(34-21-8-6-10-24(25(21)30)42(4,39)40)35-26(18)20-16-31-27-19(20)7-5-9-22(27)33-28(38)23(17-41-3)37-13-11-36(2)12-14-37/h5-10,15-16,23,31H,11-14,17H2,1-4H3,(H,33,38)(H,32,34,35)/t23-/m1/s1
InChIKeyRRLNDAGZFQOBBH-HSZRJFAPSA-N
MW595.70 g/mol
LogP3.42
Rot. Bonds9

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

(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 135240581) has the molecular formula C29H34FN7O4S and a molecular weight of 595.70 g/mol. Its IUPAC name is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID135240581
Molecular FormulaC29H34FN7O4S
Molecular Weight595.70 g/mol
Exact Mass595.24
IUPAC Name(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H34FN7O4S/c1-18-15-32-29(34-21-8-6-10-24(25(21)30)42(4,39)40)35-26(18)20-16-31-27-19(20)7-5-9-22(27)33-28(38)23(17-41-3)37-13-11-36(2)12-14-37/h5-10,15-16,23,31H,11-14,17H2,1-4H3,(H,33,38)(H,32,34,35)/t23-/m1/s1
InChIKeyRRLNDAGZFQOBBH-HSZRJFAPSA-N
XLogP3.42
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Azd-4604
CID 135240395
US10961228, Example 2
CID 135240327
US10961228, Example 38
CID 135240383
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
US10961228, Example 62
CID 135240337

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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 135240581) is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COC[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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is RRLNDAGZFQOBBH-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34FN7O4S/c1-18-15-32-29(34-21-8-6-10-24(25(21)30)42(4,39)40)35-26(18)20-16-31-27-19(20)7-5-9-22(27)33-28(38)23(17-41-3)37-13-11-36(2)12-14-37/h5-10,15-16,23,31H,11-14,17H2,1-4H3,(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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 595.70 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 135240581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).