1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone

C58H74F3N17O2 — CID 123706224

IUPAC1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)CCC1C1CC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N(C)CCOCC(C)c3nc(Nc4cc(C)ccn4)cc(C4CCCNC4)n3)n2)CCN1
InChIInChI=1S/C58H74F3N17O2/c1-36-13-18-64-49(26-36)70-52-31-45(41-10-9-17-62-33-41)67-55(73-52)38(3)35-80-25-24-76(5)56-68-44(30-53(74-56)72-51-29-43(16-21-66-51)58(59,60)61)40-15-20-63-47(28-40)48-12-11-42(34-78(48)39(4)79)46-32-54(71-50-27-37(2)14-19-65-50)75-57(69-46)77-22-7-6-8-23-77/h13-14,16,18-19,21,26-27,29-32,38,40-42,47-48,62-63H,6-12,15,17,20,22-25,28,33-35H2,1-5H3,(H,64,67,70,73)(H,65,69,71,75)(H,66,68,72,74)
InChIKeyHUWQWGLNBRPVFW-UHFFFAOYSA-N
MW1098.34 g/mol
LogP9.45
Rot. Bonds18

About 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone

1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 123706224) has the molecular formula C58H74F3N17O2 and a molecular weight of 1098.34 g/mol. Its IUPAC name is 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID123706224
Molecular FormulaC58H74F3N17O2
Molecular Weight1098.34 g/mol
Exact Mass1097.62
IUPAC Name1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)CCC1C1CC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N(C)CCOCC(C)c3nc(Nc4cc(C)ccn4)cc(C4CCCNC4)n3)n2)CCN1
InChIInChI=1S/C58H74F3N17O2/c1-36-13-18-64-49(26-36)70-52-31-45(41-10-9-17-62-33-41)67-55(73-52)38(3)35-80-25-24-76(5)56-68-44(30-53(74-56)72-51-29-43(16-21-66-51)58(59,60)61)40-15-20-63-47(28-40)48-12-11-42(34-78(48)39(4)79)46-32-54(71-50-27-37(2)14-19-65-50)75-57(69-46)77-22-7-6-8-23-77/h13-14,16,18-19,21,26-27,29-32,38,40-42,47-48,62-63H,6-12,15,17,20,22-25,28,33-35H2,1-5H3,(H,64,67,70,73)(H,65,69,71,75)(H,66,68,72,74)
InChIKeyHUWQWGLNBRPVFW-UHFFFAOYSA-N
XLogP9.45
TPSA212.18 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.34
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(phenylmethyl)pyrimidin-4-amine
CID 156587340
2-N-(2,4-difluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145971580
1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 44816122
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)urea
CID 46884584
2-Amino-1-(4-{3-[2-(tetrahydropyran-4-ylamino)pyridin-4-yl]-[2,6]naphthyridin-1-yl}piperazin-1-yl)ethanone
CID 46900231
(S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-7-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 59239077
N-Ethyl-N'-(4-(4-((3S)-3-methylmorpholin-4-yl)-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido(3,4-d)pyrimidin-2-yl)phenyl)urea
CID 59239114
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239164
1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 59239188
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239194

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone (CID 123706224) is 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)CCC1C1CC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N(C)CCOCC(C)c3nc(Nc4cc(C)ccn4)cc(C4CCCNC4)n3)n2)CCN1.
What is the InChIKey of 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is HUWQWGLNBRPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74F3N17O2/c1-36-13-18-64-49(26-36)70-52-31-45(41-10-9-17-62-33-41)67-55(73-52)38(3)35-80-25-24-76(5)56-68-44(30-53(74-56)72-51-29-43(16-21-66-51)58(59,60)61)40-15-20-63-47(28-40)48-12-11-42(34-78(48)39(4)79)46-32-54(71-50-27-37(2)14-19-65-50)75-57(69-46)77-22-7-6-8-23-77/h13-14,16,18-19,21,26-27,29-32,38,40-42,47-48,62-63H,6-12,15,17,20,22-25,28,33-35H2,1-5H3,(H,64,67,70,73)(H,65,69,71,75)(H,66,68,72,74).
What are the key properties of 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 1098.34 g/mol, XLogP of 9.45, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123706224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).