3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

C27H34N8O3 — CID 168769613

About 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769613) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• PubChem CID: 168769613
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• SMILES: NC(=O)c1nc(-c2ccn[nH]2)c(NC2CCC3(CC2)COC3)nc1Nc1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C27H34N8O3/c28-24(36)23-26(30-19-3-1-18(2-4-19)15-35-11-13-37-14-12-35)33-25(22(32-23)21-7-10-29-34-21)31-20-5-8-27(9-6-20)16-38-17-27/h1-4,7,10,20H,5-6,8-9,11-17H2,(H2,28,36)(H,29,34)(H2,30,31,33)
• InChIKey: QCXNFJRLPMWIGL-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 143.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (CID 168769613) is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is NC(=O)c1nc(-c2ccn[nH]2)c(NC2CCC3(CC2)COC3)nc1Nc1ccc(CN2CCOCC2)cc1.

What is the InChIKey of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The InChIKey is QCXNFJRLPMWIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c28-24(36)23-26(30-19-3-1-18(2-4-19)15-35-11-13-37-14-12-35)33-25(22(32-23)21-7-10-29-34-21)31-20-5-8-27(9-6-20)16-38-17-27/h1-4,7,10,20H,5-6,8-9,11-17H2,(H2,28,36)(H,29,34)(H2,30,31,33).

What are the key properties of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).