(3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide

C27H27N7O4 — CID 159226426

About (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide

(3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide (PubChem CID 159226426) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide
• PubChem CID: 159226426
• Molecular Formula: C27H27N7O4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.21
• IUPAC Name: (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2CCOC[C@@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H27N7O4/c1-16-5-4-6-24(30-16)31-27(37)23-15-38-10-9-33(23)25(36)14-34-22-8-7-19(20-12-28-18(3)29-13-20)11-21(22)26(32-34)17(2)35/h4-8,11-13,23H,9-10,14-15H2,1-3H3,(H,30,31,37)/t23-/m1/s1
• InChIKey: QMLLWDNPCDDQNP-HSZRJFAPSA-N
• XLogP: 2.57
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide?

The IUPAC name of (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide (CID 159226426) is (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide.

What is the SMILES notation for (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide?

The canonical SMILES for (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide is CC(=O)c1nn(CC(=O)N2CCOC[C@@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide?

The InChIKey is QMLLWDNPCDDQNP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-16-5-4-6-24(30-16)31-27(37)23-15-38-10-9-33(23)25(36)14-34-22-8-7-19(20-12-28-18(3)29-13-20)11-21(22)26(32-34)17(2)35/h4-8,11-13,23H,9-10,14-15H2,1-3H3,(H,30,31,37)/t23-/m1/s1.

What are the key properties of (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide?

(3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide is sourced from PubChem (CID 159226426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).