5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C30H32N8O2 — CID 66659682

About 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659682) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 66659682
• Molecular Formula: C30H32N8O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.26
• IUPAC Name: 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: Cc1cnc(Nc2ccc(N(C)C3CCCN(Cc4ccccc4)C3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C30H32N8O2/c1-20-16-32-29(36-28(20)33-22-10-12-26-25(15-22)35-30(39)40-26)34-23-11-13-27(31-17-23)37(2)24-9-6-14-38(19-24)18-21-7-4-3-5-8-21/h3-5,7-8,10-13,15-17,24H,6,9,14,18-19H2,1-2H3,(H,35,39)(H2,32,33,34,36)
• InChIKey: NHEOWLBWSYJWIH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 115.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659682) is 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N(C)C3CCCN(Cc4ccccc4)C3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is NHEOWLBWSYJWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-20-16-32-29(36-28(20)33-22-10-12-26-25(15-22)35-30(39)40-26)34-23-11-13-27(31-17-23)37(2)24-9-6-14-38(19-24)18-21-7-4-3-5-8-21/h3-5,7-8,10-13,15-17,24H,6,9,14,18-19H2,1-2H3,(H,35,39)(H2,32,33,34,36).

What are the key properties of 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 536.64 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).