[3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone

C52H49ClF2N10O4 — CID 123916953

IUPAC[3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2nccc(CC3CCCN(C(=O)c4c(-c5ncccn5)ccc(C)c4F)C3CNc3nc4cc(Cl)ccc4o3)n2)c(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1F
InChIInChI=1S/C52H49ClF2N10O4/c1-29-9-6-23-64(39(29)27-59-51-62-37-11-4-5-12-41(37)68-51)49(66)44-36(17-14-31(3)46(44)55)48-58-22-19-34(61-48)25-32-10-7-24-65(40(32)28-60-52-63-38-26-33(53)15-18-42(38)69-52)50(67)43-35(16-13-30(2)45(43)54)47-56-20-8-21-57-47/h4-5,8,11-22,26,29,32,39-40H,6-7,9-10,23-25,27-28H2,1-3H3,(H,59,62)(H,60,63)
InChIKeyPPSRUISWQTXMRP-UHFFFAOYSA-N
MW951.48 g/mol
LogP10.36
Rot. Bonds12

About [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone

[3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 123916953) has the molecular formula C52H49ClF2N10O4 and a molecular weight of 951.48 g/mol. Its IUPAC name is [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone
PubChem CID123916953
Molecular FormulaC52H49ClF2N10O4
Molecular Weight951.48 g/mol
Exact Mass950.36
IUPAC Name[3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2nccc(CC3CCCN(C(=O)c4c(-c5ncccn5)ccc(C)c4F)C3CNc3nc4cc(Cl)ccc4o3)n2)c(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1F
InChIInChI=1S/C52H49ClF2N10O4/c1-29-9-6-23-64(39(29)27-59-51-62-37-11-4-5-12-41(37)68-51)49(66)44-36(17-14-31(3)46(44)55)48-58-22-19-34(61-48)25-32-10-7-24-65(40(32)28-60-52-63-38-26-33(53)15-18-42(38)69-52)50(67)43-35(16-13-30(2)45(43)54)47-56-20-8-21-57-47/h4-5,8,11-22,26,29,32,39-40H,6-7,9-10,23-25,27-28H2,1-3H3,(H,59,62)(H,60,63)
InChIKeyPPSRUISWQTXMRP-UHFFFAOYSA-N
XLogP10.36
TPSA168.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.48
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl)-5-chlorobenzo[d]oxazol-2-amine
CID 52942746
((2S*,3R*)-3-(benzo[d]oxazol-2-ylamino)-2-methylpiperidin-1-yl)(4-fluoro-2-(pyrimidin-2-yl)phenyl)methanone
CID 117630246
((2S*,3R*)-3-(benzo[d]oxazol-2-ylamino)-2-methylpiperidin-1-yl)(3-fluoro-2-(pyrimidin-2-yl)phenyl)methanone
CID 117635881
US9611277, Example 183
CID 117637477
((2S,3R)-2-(((5-Fluorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(pyrimidin-2-yl)phenyl)methanone
CID 117728249
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl)methanone
CID 89748189
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(1-methyl-1H-pyrazol-5-yl)phenyl)methanone
CID 117727681
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(6-methylpyridin-3-yl)phenyl)methanone
CID 117727819
US9896452, Ex. A205
CID 117727846
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(6'-methyl-[2,3'-bipyridin]-2'-yl)methanone
CID 117727917
((2S,3R)-2-((Benzo[d]oxazol-2-ylamino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(pyrimidin-2-yl)phenyl)methanone
CID 117727950
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(2-methylpyridin-4-yl)phenyl)methanone
CID 117728047

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone (CID 123916953) is [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2nccc(CC3CCCN(C(=O)c4c(-c5ncccn5)ccc(C)c4F)C3CNc3nc4cc(Cl)ccc4o3)n2)c(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1F.
What is the InChIKey of [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone?
The InChIKey is PPSRUISWQTXMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49ClF2N10O4/c1-29-9-6-23-64(39(29)27-59-51-62-37-11-4-5-12-41(37)68-51)49(66)44-36(17-14-31(3)46(44)55)48-58-22-19-34(61-48)25-32-10-7-24-65(40(32)28-60-52-63-38-26-33(53)15-18-42(38)69-52)50(67)43-35(16-13-30(2)45(43)54)47-56-20-8-21-57-47/h4-5,8,11-22,26,29,32,39-40H,6-7,9-10,23-25,27-28H2,1-3H3,(H,59,62)(H,60,63).
What are the key properties of [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone?
[3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 951.48 g/mol, XLogP of 10.36, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[2-[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123916953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).