6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C26H31N7O5 — CID 58548311

About 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548311) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
• PubChem CID: 58548311
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
• SMILES: COCCOc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)c1
• InChI: InChI=1S/C26H31N7O5/c1-26(2,36)14-30-24(34)19-10-18(38-9-8-37-3)6-7-20(19)33-25(35)22-23(31-17-11-27-15-28-12-17)29-13-21(32-22)16-4-5-16/h6-7,10-13,15-16,36H,4-5,8-9,14H2,1-3H3,(H,29,31)(H,30,34)(H,33,35)
• InChIKey: CWDCYIBINSDARD-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 160.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548311) is 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is COCCOc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)c1.

What is the InChIKey of 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The InChIKey is CWDCYIBINSDARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-26(2,36)14-30-24(34)19-10-18(38-9-8-37-3)6-7-20(19)33-25(35)22-23(31-17-11-27-15-28-12-17)29-13-21(32-22)16-4-5-16/h6-7,10-13,15-16,36H,4-5,8-9,14H2,1-3H3,(H,29,31)(H,30,34)(H,33,35).

What are the key properties of 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 2.67, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-4-(2-methoxyethoxy)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).