[3-[[2-[2-[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 123677108

About [3-[[2-[2-[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

[3-[[2-[2-[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 123677108) has the molecular formula C52H51ClN10O4 and a molecular weight of 915.50 g/mol. Its IUPAC name is [3-[[2-[2-[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: [3-[[2-[2-[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: 123677108
• Molecular Formula: C52H51ClN10O4
• Molecular Weight: 915.50 g/mol
• Exact Mass: 914.38
• IUPAC Name: [3-[[2-[2-[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
• SMILES: Cc1ccc(-c2nccc(CC3CCCN(C(=O)c4cc(C)ccc4-c4ncccn4)C3CNc3nc4cc(Cl)ccc4o3)n2)c(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1
• InChI: 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)
• InChIKey: MIWIRYUZNJEZAM-UHFFFAOYSA-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 [3-[[2-[2-[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 [3-[[2-[2-[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 123677108) is [3-[[2-[2-[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 [3-[[2-[2-[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 [3-[[2-[2-[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(-c2nccc(CC3CCCN(C(=O)c4cc(C)ccc4-c4ncccn4)C3CNc3nc4cc(Cl)ccc4o3)n2)c(C(=O)N2CCCC(C)C2CNc2nc3ccccc3o2)c1.

What is the InChIKey of [3-[[2-[2-[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-UHFFFAOYSA-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).

What are the key properties of [3-[[2-[2-[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?

[3-[[2-[2-[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 [3-[[2-[2-[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 123677108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).