methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178153910) has the molecular formula C64H77F2N15O7S2 and a molecular weight of 1270.55 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name	methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
PubChem CID	178153910
Molecular Formula	C64H77F2N15O7S2
Molecular Weight	1270.55 g/mol
Exact Mass	1269.55
IUPAC Name	methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILES	CCCSNc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CCC(=O)N6CCC(c7nn(CC(=O)NCC(=O)NCC(=O)OC)c8cccc(-c9cc%10c(cnn%10C)cc9F)c78)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChI	InChI=1S/C64H77F2N15O7S2/c1-4-31-89-75-48-9-5-8-45(58(48)66)60-61(49-13-22-68-64(67)72-49)90-62(73-60)41-20-29-80(30-21-41)63(87)42-16-23-77(24-17-42)37-39-14-25-78(26-15-39)54(84)11-12-55(85)79-27-18-40(19-28-79)59-57-44(46-33-51-43(32-47(46)65)34-71-76(51)2)7-6-10-50(57)81(74-59)38-53(83)69-35-52(82)70-36-56(86)88-3/h5-10,13,22,32-34,39-42,75H,4,11-12,14-21,23-31,35-38H2,1-3H3,(H,69,83)(H,70,82)(H2,67,68,72)
InChIKey	ANOFRWUBUSLCGY-UHFFFAOYSA-N
XLogP	7.75
TPSA	261.03 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	21
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.55
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-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-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-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178153910) is methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCSNc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CCC(=O)N6CCC(c7nn(CC(=O)NCC(=O)NCC(=O)OC)c8cccc(-c9cc%10c(cnn%10C)cc9F)c78)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is ANOFRWUBUSLCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H77F2N15O7S2/c1-4-31-89-75-48-9-5-8-45(58(48)66)60-61(49-13-22-68-64(67)72-49)90-62(73-60)41-20-29-80(30-21-41)63(87)42-16-23-77(24-17-42)37-39-14-25-78(26-15-39)54(84)11-12-55(85)79-27-18-40(19-28-79)59-57-44(46-33-51-43(32-47(46)65)34-71-76(51)2)7-6-10-50(57)81(74-59)38-53(83)69-35-52(82)70-36-56(86)88-3/h5-10,13,22,32-34,39-42,75H,4,11-12,14-21,23-31,35-38H2,1-3H3,(H,69,83)(H,70,82)(H2,67,68,72).

What are the key properties of methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[1-[4-[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]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178153910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).