[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone

C27H28ClN5O3 — CID 129025804

About [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone (PubChem CID 129025804) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone
• PubChem CID: 129025804
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone
• SMILES: COc1ncc(-c2ccc(C)cc2C(=O)N2CCC[C@@H](C)C2CNc2nc3cc(Cl)ccc3o2)cn1
• InChI: InChI=1S/C27H28ClN5O3/c1-16-6-8-20(18-13-29-26(35-3)30-14-18)21(11-16)25(34)33-10-4-5-17(2)23(33)15-31-27-32-22-12-19(28)7-9-24(22)36-27/h6-9,11-14,17,23H,4-5,10,15H2,1-3H3,(H,31,32)/t17-,23?/m1/s1
• InChIKey: AUIBGEHBDVMJSA-LIXIDFRTSA-N
• XLogP: 5.61
• TPSA: 93.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone?

The IUPAC name of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone (CID 129025804) is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone.

What is the SMILES notation for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone?

The canonical SMILES for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone is COc1ncc(-c2ccc(C)cc2C(=O)N2CCC[C@@H](C)C2CNc2nc3cc(Cl)ccc3o2)cn1.

What is the InChIKey of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone?

The InChIKey is AUIBGEHBDVMJSA-LIXIDFRTSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-16-6-8-20(18-13-29-26(35-3)30-14-18)21(11-16)25(34)33-10-4-5-17(2)23(33)15-31-27-32-22-12-19(28)7-9-24(22)36-27/h6-9,11-14,17,23H,4-5,10,15H2,1-3H3,(H,31,32)/t17-,23?/m1/s1.

What are the key properties of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone?

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone has a molecular weight of 506.01 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone is sourced from PubChem (CID 129025804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).