N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide

C28H29F2N5O4 — CID 142587265

About N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide

N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide (PubChem CID 142587265) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
• PubChem CID: 142587265
• Molecular Formula: C28H29F2N5O4
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)NCC4CC(F)(F)C4)c(NC(CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C28H29F2N5O4/c1-27(2)21-10-18(8-9-19(21)25(38)39-27)33-26-32-14-20(24(37)31-13-16-11-28(29,30)12-16)23(35-26)34-22(15-36)17-6-4-3-5-7-17/h3-10,14,16,22,36H,11-13,15H2,1-2H3,(H,31,37)(H2,32,33,34,35)
• InChIKey: MPEKFPPMYFPECW-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?

The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide (CID 142587265) is N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide is CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)NCC4CC(F)(F)C4)c(NC(CO)c4ccccc4)n3)cc21.

What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?

The InChIKey is MPEKFPPMYFPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-27(2)21-10-18(8-9-19(21)25(38)39-27)33-26-32-14-20(24(37)31-13-16-11-28(29,30)12-16)23(35-26)34-22(15-36)17-6-4-3-5-7-17/h3-10,14,16,22,36H,11-13,15H2,1-2H3,(H,31,37)(H2,32,33,34,35).

What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?

N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 142587265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).