3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one

C22H30N8O2 — CID 154279499

About 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one

3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one (PubChem CID 154279499) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one.

Molecular Properties

• Compound Name: 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one
• PubChem CID: 154279499
• Molecular Formula: C22H30N8O2
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.25
• IUPAC Name: 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one
• SMILES: CNc1cncc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)C=CCN(C)C)C3)n2)n1
• InChI: InChI=1S/C22H30N8O2/c1-23-19-11-24-9-17(26-19)18-10-25-22(32)21(27-18)30(12-15-6-7-15)16-13-29(14-16)20(31)5-4-8-28(2)3/h4-5,9-11,15-16H,6-8,12-14H2,1-3H3,(H,23,26)(H,25,32)
• InChIKey: WXDMEYBSURDTHI-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 110.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one?

The IUPAC name of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one (CID 154279499) is 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one.

What is the SMILES notation for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one?

The canonical SMILES for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one is CNc1cncc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)C=CCN(C)C)C3)n2)n1.

What is the InChIKey of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one?

The InChIKey is WXDMEYBSURDTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-23-19-11-24-9-17(26-19)18-10-25-22(32)21(27-18)30(12-15-6-7-15)16-13-29(14-16)20(31)5-4-8-28(2)3/h4-5,9-11,15-16H,6-8,12-14H2,1-3H3,(H,23,26)(H,25,32).

What are the key properties of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one?

3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one has a molecular weight of 438.54 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 154279499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).