5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide

C32H35N7O4 — CID 58729072

About 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide

5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide (PubChem CID 58729072) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide
• PubChem CID: 58729072
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide
• SMILES: Cc1c(NC(=O)c2ncc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
• InChI: InChI=1S/C32H35N7O4/c1-20-24(7-6-8-25(20)37-29(40)27-33-17-22(18-34-27)32(2,3)4)26-19-38(5)31(42)28(36-26)35-23-11-9-21(10-12-23)30(41)39-13-15-43-16-14-39/h6-12,17-19H,13-16H2,1-5H3,(H,35,36)(H,37,40)
• InChIKey: RVUVEXMFWAUCEF-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide (CID 58729072) is 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide is Cc1c(NC(=O)c2ncc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.

What is the InChIKey of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?

The InChIKey is RVUVEXMFWAUCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-20-24(7-6-8-25(20)37-29(40)27-33-17-22(18-34-27)32(2,3)4)26-19-38(5)31(42)28(36-26)35-23-11-9-21(10-12-23)30(41)39-13-15-43-16-14-39/h6-12,17-19H,13-16H2,1-5H3,(H,35,36)(H,37,40).

What are the key properties of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?

5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 58729072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).