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

C52H51ClN10O4 — CID 144903044

IUPAC[(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Cc3ccnc(-c4ccc(C)cc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5ccccc5o4)n3)C2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C52H51ClN10O4/c1-31-13-16-37(47-54-20-8-21-55-47)39(25-31)50(65)63-24-7-10-34(44(63)30-58-52-61-42-28-35(53)15-18-46(42)67-52)27-36-19-22-56-48(59-36)38-17-14-32(2)26-40(38)49(64)62-23-6-9-33(3)43(62)29-57-51-60-41-11-4-5-12-45(41)66-51/h4-5,8,11-22,25-26,28,33-34,43-44H,6-7,9-10,23-24,27,29-30H2,1-3H3,(H,57,60)(H,58,61)/t33-,34+,43-,44?/m1/s1
InChIKeyMIWIRYUZNJEZAM-BJSAAMHQSA-N
MW915.50 g/mol
LogP10.08
Rot. Bonds12

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

[(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 144903044) has the molecular formula C52H51ClN10O4 and a molecular weight of 915.50 g/mol. Its IUPAC name is [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID144903044
Molecular FormulaC52H51ClN10O4
Molecular Weight915.50 g/mol
Exact Mass914.38
IUPAC Name[(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Cc3ccnc(-c4ccc(C)cc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5ccccc5o4)n3)C2CNc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C52H51ClN10O4/c1-31-13-16-37(47-54-20-8-21-55-47)39(25-31)50(65)63-24-7-10-34(44(63)30-58-52-61-42-28-35(53)15-18-46(42)67-52)27-36-19-22-56-48(59-36)38-17-14-32(2)26-40(38)49(64)62-23-6-9-33(3)43(62)29-57-51-60-41-11-4-5-12-45(41)66-51/h4-5,8,11-22,25-26,28,33-34,43-44H,6-7,9-10,23-24,27,29-30H2,1-3H3,(H,57,60)(H,58,61)/t33-,34+,43-,44?/m1/s1
InChIKeyMIWIRYUZNJEZAM-BJSAAMHQSA-N
XLogP10.08
TPSA168.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.50
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

[(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
US9580432, Example 54
CID 121293515
US9580432, Example 47
CID 121296141
((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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 144903044) is [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Cc3ccnc(-c4ccc(C)cc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5ccccc5o4)n3)C2CNc2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is MIWIRYUZNJEZAM-BJSAAMHQSA-N. The full InChI is InChI=1S/C52H51ClN10O4/c1-31-13-16-37(47-54-20-8-21-55-47)39(25-31)50(65)63-24-7-10-34(44(63)30-58-52-61-42-28-35(53)15-18-46(42)67-52)27-36-19-22-56-48(59-36)38-17-14-32(2)26-40(38)49(64)62-23-6-9-33(3)43(62)29-57-51-60-41-11-4-5-12-45(41)66-51/h4-5,8,11-22,25-26,28,33-34,43-44H,6-7,9-10,23-24,27,29-30H2,1-3H3,(H,57,60)(H,58,61)/t33-,34+,43-,44?/m1/s1.
What are the key properties of [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 915.50 g/mol, XLogP of 10.08, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 144903044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).