2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate

C53H66F4N12O8 — CID 168928512

IUPAC2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
SMILESCC.COC(=O)Nc1cc(-c2cncc(-c3cc(NCC(CCNC=O)C(F)(F)F)ccc3C)c2)ncn1.COc1cc(-c2cc(-c3cc(NCCN4CCC4)c(F)cc3C)cc(OCCO)n2)ccn1.NC=O.NC=O
InChIInChI=1S/C25H29FN4O3.C24H25F3N6O3.C2H6.2CH3NO/c1-17-12-21(26)23(27-6-9-30-7-3-8-30)16-20(17)19-13-22(29-25(15-19)33-11-10-31)18-4-5-28-24(14-18)32-2;1-15-3-4-19(30-12-18(24(25,26)27)5-6-28-14-34)8-20(15)16-7-17(11-29-10-16)21-9-22(32-13-31-21)33-23(35)36-2;1-2;2*2-1-3/h4-5,12-16,27,31H,3,6-11H2,1-2H3;3-4,7-11,13-14,18,30H,5-6,12H2,1-2H3,(H,28,34)(H,31,32,33,35);1-2H3;2*1H,(H2,2,3)
InChIKeyWEAHSOVUGHVCPG-UHFFFAOYSA-N
MW1075.18 g/mol
LogP7.40
Rot. Bonds20

About 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate

2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate (PubChem CID 168928512) has the molecular formula C53H66F4N12O8 and a molecular weight of 1075.18 g/mol. Its IUPAC name is 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
PubChem CID168928512
Molecular FormulaC53H66F4N12O8
Molecular Weight1075.18 g/mol
Exact Mass1074.51
IUPAC Name2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
SMILESCC.COC(=O)Nc1cc(-c2cncc(-c3cc(NCC(CCNC=O)C(F)(F)F)ccc3C)c2)ncn1.COc1cc(-c2cc(-c3cc(NCCN4CCC4)c(F)cc3C)cc(OCCO)n2)ccn1.NC=O.NC=O
InChIInChI=1S/C25H29FN4O3.C24H25F3N6O3.C2H6.2CH3NO/c1-17-12-21(26)23(27-6-9-30-7-3-8-30)16-20(17)19-13-22(29-25(15-19)33-11-10-31)18-4-5-28-24(14-18)32-2;1-15-3-4-19(30-12-18(24(25,26)27)5-6-28-14-34)8-20(15)16-7-17(11-29-10-16)21-9-22(32-13-31-21)33-23(35)36-2;1-2;2*2-1-3/h4-5,12-16,27,31H,3,6-11H2,1-2H3;3-4,7-11,13-14,18,30H,5-6,12H2,1-2H3,(H,28,34)(H,31,32,33,35);1-2H3;2*1H,(H2,2,3)
InChIKeyWEAHSOVUGHVCPG-UHFFFAOYSA-N
XLogP7.40
TPSA284.05 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.18
LogP ≤ 57.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

1-(4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea hydrochloride
CID 146528537
N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 90100286
4-[[1-[4-[1-[(2,6-Difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid
CID 90100581
4-[5-[4-amino-2-hydroxy-1-[6-(trifluoromethyl)pyridin-2-yl]oxybutan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 90101482
4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[6-(trifluoromethyl)pyridin-2-yl]oxypropan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378000
benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156701910
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine;6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine;5-[6-(3-benzylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 159669590
(4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[2-[(Z)-1-aminobut-1-en-2-yl]-6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 168195638
N-[4-[4-[5-(cyclohexylcarbamoylamino)-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide
CID 168928387
methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
CID 168928424
methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate
CID 168928472
N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide
CID 168928489

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate (CID 168928512) is 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate is CC.COC(=O)Nc1cc(-c2cncc(-c3cc(NCC(CCNC=O)C(F)(F)F)ccc3C)c2)ncn1.COc1cc(-c2cc(-c3cc(NCCN4CCC4)c(F)cc3C)cc(OCCO)n2)ccn1.NC=O.NC=O.
What is the InChIKey of 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?
The InChIKey is WEAHSOVUGHVCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3.C24H25F3N6O3.C2H6.2CH3NO/c1-17-12-21(26)23(27-6-9-30-7-3-8-30)16-20(17)19-13-22(29-25(15-19)33-11-10-31)18-4-5-28-24(14-18)32-2;1-15-3-4-19(30-12-18(24(25,26)27)5-6-28-14-34)8-20(15)16-7-17(11-29-10-16)21-9-22(32-13-31-21)33-23(35)36-2;1-2;2*2-1-3/h4-5,12-16,27,31H,3,6-11H2,1-2H3;3-4,7-11,13-14,18,30H,5-6,12H2,1-2H3,(H,28,34)(H,31,32,33,35);1-2H3;2*1H,(H2,2,3).
What are the key properties of 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?
2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate has a molecular weight of 1075.18 g/mol, XLogP of 7.40, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[2-(azetidin-1-yl)ethylamino]-4-fluoro-2-methylphenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]ethanol;ethane;formamide;methyl N-[6-[5-[5-[[4-formamido-2-(trifluoromethyl)butyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 168928512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).