3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

C28H33N7O3 — CID 168769131

About 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (PubChem CID 168769131) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• PubChem CID: 168769131
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• SMILES: NC(=O)c1nc(-c2ccccn2)c(NC2CCOC3(CC3)C2)nc1Nc1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C28H33N7O3/c29-25(36)24-27(31-20-6-4-19(5-7-20)18-35-12-15-37-16-13-35)34-26(23(33-24)22-3-1-2-11-30-22)32-21-8-14-38-28(17-21)9-10-28/h1-7,11,21H,8-10,12-18H2,(H2,29,36)(H2,31,32,34)
• InChIKey: JMKHPSQDJRTWHU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 127.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (CID 168769131) is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is NC(=O)c1nc(-c2ccccn2)c(NC2CCOC3(CC3)C2)nc1Nc1ccc(CN2CCOCC2)cc1.

What is the InChIKey of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The InChIKey is JMKHPSQDJRTWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c29-25(36)24-27(31-20-6-4-19(5-7-20)18-35-12-15-37-16-13-35)34-26(23(33-24)22-3-1-2-11-30-22)32-21-8-14-38-28(17-21)9-10-28/h1-7,11,21H,8-10,12-18H2,(H2,29,36)(H2,31,32,34).

What are the key properties of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).