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

C52H51ClN10O4 — CID 144903039

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

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone (PubChem CID 144903039) has the molecular formula C52H51ClN10O4 and a molecular weight of 915.50 g/mol. Its IUPAC name is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone
• PubChem CID: 144903039
• Molecular Formula: C52H51ClN10O4
• Molecular Weight: 915.50 g/mol
• Exact Mass: 914.38
• IUPAC Name: [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone
• SMILES: Cc1cccc(C(=O)N2CCC[C@@H](Cc3ccnc(-c4c(C)cccc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5ccccc5o4)n3)[C@H]2CNc2nc3cc(Cl)ccc3o2)c1-c1ncccn1
• InChI: InChI=1S/C52H51ClN10O4/c1-31-13-8-25-62(41(31)29-57-51-60-39-17-4-5-18-43(39)66-51)49(64)38-16-7-12-33(3)46(38)48-56-24-21-36(59-48)27-34-14-9-26-63(42(34)30-58-52-61-40-28-35(53)19-20-44(40)67-52)50(65)37-15-6-11-32(2)45(37)47-54-22-10-23-55-47/h4-7,10-12,15-24,28,31,34,41-42H,8-9,13-14,25-27,29-30H2,1-3H3,(H,57,60)(H,58,61)/t31-,34+,41-,42-/m1/s1
• InChIKey: NTSBWWCADMZVNJ-HCEVEQFWSA-N
• XLogP: 10.08
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.50
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?

The IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone (CID 144903039) is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone.

What is the SMILES notation for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?

The canonical SMILES for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone is Cc1cccc(C(=O)N2CCC[C@@H](Cc3ccnc(-c4c(C)cccc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5ccccc5o4)n3)[C@H]2CNc2nc3cc(Cl)ccc3o2)c1-c1ncccn1.

What is the InChIKey of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?

The InChIKey is NTSBWWCADMZVNJ-HCEVEQFWSA-N. The full InChI is InChI=1S/C52H51ClN10O4/c1-31-13-8-25-62(41(31)29-57-51-60-39-17-4-5-18-43(39)66-51)49(64)38-16-7-12-33(3)46(38)48-56-24-21-36(59-48)27-34-14-9-26-63(42(34)30-58-52-61-40-28-35(53)19-20-44(40)67-52)50(65)37-15-6-11-32(2)45(37)47-54-22-10-23-55-47/h4-7,10-12,15-24,28,31,34,41-42H,8-9,13-14,25-27,29-30H2,1-3H3,(H,57,60)(H,58,61)/t31-,34+,41-,42-/m1/s1.

What are the key properties of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone?

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]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 [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-[4-[[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-(3-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]methanone is sourced from PubChem (CID 144903039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).