methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154214) has the molecular formula C63H77F2N15O6S2 and a molecular weight of 1242.54 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name	methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
PubChem CID	178154214
Molecular Formula	C63H77F2N15O6S2
Molecular Weight	1242.54 g/mol
Exact Mass	1241.56
IUPAC Name	methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILES	CCCSNc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CN6CCC(Cn7ncc8cc(F)c(-c9cccc%10c9c(C)nn%10CC(=O)NCC(=O)NCC(=O)OC)cc87)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChI	InChI=1S/C63H77F2N15O6S2/c1-4-29-87-74-49-9-5-8-46(58(49)65)59-60(50-11-20-67-63(66)71-50)88-61(72-59)42-18-27-78(28-19-42)62(85)43-16-23-75(24-17-43)35-40-14-25-77(26-15-40)55(83)38-76-21-12-41(13-22-76)36-79-52-31-47(48(64)30-44(52)32-70-79)45-7-6-10-51-57(45)39(2)73-80(51)37-54(82)68-33-53(81)69-34-56(84)86-3/h5-11,20,30-32,40-43,74H,4,12-19,21-29,33-38H2,1-3H3,(H,68,82)(H,69,81)(H2,66,67,71)
InChIKey	LIRMBMDYVKLGCP-UHFFFAOYSA-N
XLogP	7.75
TPSA	243.96 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	21
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.54
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154214) is methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCSNc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CN6CCC(Cn7ncc8cc(F)c(-c9cccc%10c9c(C)nn%10CC(=O)NCC(=O)NCC(=O)OC)cc87)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is LIRMBMDYVKLGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77F2N15O6S2/c1-4-29-87-74-49-9-5-8-46(58(49)65)59-60(50-11-20-67-63(66)71-50)88-61(72-59)42-18-27-78(28-19-42)62(85)43-16-23-75(24-17-43)35-40-14-25-77(26-15-40)55(83)38-76-21-12-41(13-22-76)36-79-52-31-47(48(64)30-44(52)32-70-79)45-7-6-10-51-57(45)39(2)73-80(51)37-54(82)68-33-53(81)69-34-56(84)86-3/h5-11,20,30-32,40-43,74H,4,12-19,21-29,33-38H2,1-3H3,(H,68,82)(H,69,81)(H2,66,67,71).

What are the key properties of methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

Where does this data come from?

All data for methyl 2-[[2-[[2-[4-[1-[[1-[2-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).