(3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone

C27H30N6O3 — CID 59484678

About (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone

(3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone (PubChem CID 59484678) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone.

Molecular Properties

• Compound Name: (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone
• PubChem CID: 59484678
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4c3C=C(C(=O)N3CCCC(O)C3)CCN4)cc2C)cn1
• InChI: InChI=1S/C27H30N6O3/c1-17-12-20(6-8-24(17)36-22-7-5-18(2)29-14-22)32-26-23-13-19(9-10-28-25(23)30-16-31-26)27(35)33-11-3-4-21(34)15-33/h5-8,12-14,16,21,34H,3-4,9-11,15H2,1-2H3,(H2,28,30,31,32)
• InChIKey: PAYBIBSHGLJXRX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone?

The IUPAC name of (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone (CID 59484678) is (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone.

What is the SMILES notation for (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone?

The canonical SMILES for (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone is Cc1ccc(Oc2ccc(Nc3ncnc4c3C=C(C(=O)N3CCCC(O)C3)CCN4)cc2C)cn1.

What is the InChIKey of (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone?

The InChIKey is PAYBIBSHGLJXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17-12-20(6-8-24(17)36-22-7-5-18(2)29-14-22)32-26-23-13-19(9-10-28-25(23)30-16-31-26)27(35)33-11-3-4-21(34)15-33/h5-8,12-14,16,21,34H,3-4,9-11,15H2,1-2H3,(H2,28,30,31,32).

What are the key properties of (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone?

(3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone has a molecular weight of 486.58 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxypiperidin-1-yl)-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methanone is sourced from PubChem (CID 59484678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).