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

C50H44ClF3N10O4 — CID 123230403

IUPAC[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)ccc2-c2nccc(CC3CCCN(C(=O)c4cc(F)ccc4-c4ncccn4)C3CNc3nc4ccc(Cl)cc4o3)n2)C1CNc1nc2cc(F)ccc2o1
InChIInChI=1S/C50H44ClF3N10O4/c1-28-5-2-19-63(41(28)26-58-50-62-40-25-33(54)10-14-43(40)67-50)47(65)38-24-32(53)9-12-36(38)46-57-18-15-34(60-46)21-29-6-3-20-64(42(29)27-59-49-61-39-13-7-30(51)22-44(39)68-49)48(66)37-23-31(52)8-11-35(37)45-55-16-4-17-56-45/h4,7-18,22-25,28-29,41-42H,2-3,5-6,19-21,26-27H2,1H3,(H,58,62)(H,59,61)
InChIKeyKNBJHJRISZOJHS-UHFFFAOYSA-N
MW941.42 g/mol
LogP9.88
Rot. Bonds12

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

[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123230403) has the molecular formula C50H44ClF3N10O4 and a molecular weight of 941.42 g/mol. Its IUPAC name is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123230403
Molecular FormulaC50H44ClF3N10O4
Molecular Weight941.42 g/mol
Exact Mass940.32
IUPAC Name[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)ccc2-c2nccc(CC3CCCN(C(=O)c4cc(F)ccc4-c4ncccn4)C3CNc3nc4ccc(Cl)cc4o3)n2)C1CNc1nc2cc(F)ccc2o1
InChIInChI=1S/C50H44ClF3N10O4/c1-28-5-2-19-63(41(28)26-58-50-62-40-25-33(54)10-14-43(40)67-50)47(65)38-24-32(53)9-12-36(38)46-57-18-15-34(60-46)21-29-6-3-20-64(42(29)27-59-49-61-39-13-7-30(51)22-44(39)68-49)48(66)37-23-31(52)8-11-35(37)45-55-16-4-17-56-45/h4,7-18,22-25,28-29,41-42H,2-3,5-6,19-21,26-27H2,1H3,(H,58,62)(H,59,61)
InChIKeyKNBJHJRISZOJHS-UHFFFAOYSA-N
XLogP9.88
TPSA168.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.42
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11431993
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 90405452
((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
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
US9896452, Ex. A10
CID 117728062
cis-N2-(4-{4-amino-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-fluorophenyl)-1,3-benzoxazol-2-amine
CID 21302912
[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 57748855

Frequently Asked Questions

What is the IUPAC name of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 123230403) is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is CC1CCCN(C(=O)c2cc(F)ccc2-c2nccc(CC3CCCN(C(=O)c4cc(F)ccc4-c4ncccn4)C3CNc3nc4ccc(Cl)cc4o3)n2)C1CNc1nc2cc(F)ccc2o1.
What is the InChIKey of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is KNBJHJRISZOJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44ClF3N10O4/c1-28-5-2-19-63(41(28)26-58-50-62-40-25-33(54)10-14-43(40)67-50)47(65)38-24-32(53)9-12-36(38)46-57-18-15-34(60-46)21-29-6-3-20-64(42(29)27-59-49-61-39-13-7-30(51)22-44(39)68-49)48(66)37-23-31(52)8-11-35(37)45-55-16-4-17-56-45/h4,7-18,22-25,28-29,41-42H,2-3,5-6,19-21,26-27H2,1H3,(H,58,62)(H,59,61).
What are the key properties of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 941.42 g/mol, XLogP of 9.88, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123230403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).