3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C61H73F6N17O3 — CID 123965268

IUPAC3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(C(C)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCCC5CC5CC(c6cc(Nc7cc(C(F)(F)F)ccn7)nc(N7CC8CC7CO8)n6)CCN5C)n4)C3)n2)C1
InChIInChI=1S/C61H73F6N17O3/c1-36-9-15-68-50(23-36)74-53-30-48(39-7-5-18-82(33-39)56(85)14-22-86-4)71-57(77-53)37(2)81-21-13-40(32-81)49-31-55(76-52-26-42(11-17-70-52)61(65,66)67)78-58(73-49)83-19-6-8-43(83)27-44-24-38(12-20-80(44)3)47-29-54(75-51-25-41(10-16-69-51)60(62,63)64)79-59(72-47)84-34-46-28-45(84)35-87-46/h9-11,15-17,23,25-26,29-31,37-40,43-46H,5-8,12-14,18-22,24,27-28,32-35H2,1-4H3,(H,68,71,74,77)(H,69,72,75,79)(H,70,73,76,78)
InChIKeyATNPEGWZLFEVIK-UHFFFAOYSA-N
MW1206.36 g/mol
LogP10.33
Rot. Bonds18

About 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 123965268) has the molecular formula C61H73F6N17O3 and a molecular weight of 1206.36 g/mol. Its IUPAC name is 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID123965268
Molecular FormulaC61H73F6N17O3
Molecular Weight1206.36 g/mol
Exact Mass1205.60
IUPAC Name3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(C(C)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCCC5CC5CC(c6cc(Nc7cc(C(F)(F)F)ccn7)nc(N7CC8CC7CO8)n6)CCN5C)n4)C3)n2)C1
InChIInChI=1S/C61H73F6N17O3/c1-36-9-15-68-50(23-36)74-53-30-48(39-7-5-18-82(33-39)56(85)14-22-86-4)71-57(77-53)37(2)81-21-13-40(32-81)49-31-55(76-52-26-42(11-17-70-52)61(65,66)67)78-58(73-49)83-19-6-8-43(83)27-44-24-38(12-20-80(44)3)47-29-54(75-51-25-41(10-16-69-51)60(62,63)64)79-59(72-47)84-34-46-28-45(84)35-87-46/h9-11,15-17,23,25-26,29-31,37-40,43-46H,5-8,12-14,18-22,24,27-28,32-35H2,1-4H3,(H,68,71,74,77)(H,69,72,75,79)(H,70,73,76,78)
InChIKeyATNPEGWZLFEVIK-UHFFFAOYSA-N
XLogP10.33
TPSA203.83 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.36
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2,2-Difluoro-1-[3-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 117685239
1-[3-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 117685241
1-[3-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685242
2,2-Difluoro-1-[3-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685243
1-[4-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685454
3-Methoxy-1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-[1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 117685495
3-[4-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 117685506
2,2-Difluoro-1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685568
2,2-Difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118873870
1-[4-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118886785
2-[Methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-2-yl]amino]ethanol
CID 123327880
4-[6-[[6-[[1-[4-(4-Cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile
CID 123330806

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 123965268) is 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one is COCCC(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(C(C)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCCC5CC5CC(c6cc(Nc7cc(C(F)(F)F)ccn7)nc(N7CC8CC7CO8)n6)CCN5C)n4)C3)n2)C1.
What is the InChIKey of 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is ATNPEGWZLFEVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73F6N17O3/c1-36-9-15-68-50(23-36)74-53-30-48(39-7-5-18-82(33-39)56(85)14-22-86-4)71-57(77-53)37(2)81-21-13-40(32-81)49-31-55(76-52-26-42(11-17-70-52)61(65,66)67)78-58(73-49)83-19-6-8-43(83)27-44-24-38(12-20-80(44)3)47-29-54(75-51-25-41(10-16-69-51)60(62,63)64)79-59(72-47)84-34-46-28-45(84)35-87-46/h9-11,15-17,23,25-26,29-31,37-40,43-46H,5-8,12-14,18-22,24,27-28,32-35H2,1-4H3,(H,68,71,74,77)(H,69,72,75,79)(H,70,73,76,78).
What are the key properties of 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 1206.36 g/mol, XLogP of 10.33, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 123965268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).