2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone

C35H45N9O2 — CID 162485046

About 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone

2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone (PubChem CID 162485046) has the molecular formula C35H45N9O2 and a molecular weight of 623.81 g/mol. Its IUPAC name is 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone
• PubChem CID: 162485046
• Molecular Formula: C35H45N9O2
• Molecular Weight: 623.81 g/mol
• Exact Mass: 623.37
• IUPAC Name: 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone
• SMILES: COc1ncc(-c2cnc(C(C(=O)N3CC(C)(C)C3)C3CCC(Nc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1
• InChI: InChI=1S/C35H45N9O2/c1-21-12-13-36-29(21)30-25(34(2,3)4)16-39-32(43-30)42-24-10-8-22(9-11-24)28(31(45)44-19-35(5,6)20-44)27-18-37-26(17-38-27)23-14-40-33(46-7)41-15-23/h12,14-18,22,24,28H,8-11,13,19-20H2,1-7H3,(H,39,42,43)
• InChIKey: KZFNVWHXVWIQME-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.81
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?

The IUPAC name of 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone (CID 162485046) is 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone.

What is the SMILES notation for 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?

The canonical SMILES for 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone is COc1ncc(-c2cnc(C(C(=O)N3CC(C)(C)C3)C3CCC(Nc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1.

What is the InChIKey of 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?

The InChIKey is KZFNVWHXVWIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O2/c1-21-12-13-36-29(21)30-25(34(2,3)4)16-39-32(43-30)42-24-10-8-22(9-11-24)28(31(45)44-19-35(5,6)20-44)27-18-37-26(17-38-27)23-14-40-33(46-7)41-15-23/h12,14-18,22,24,28H,8-11,13,19-20H2,1-7H3,(H,39,42,43).

What are the key properties of 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone?

2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone has a molecular weight of 623.81 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 162485046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).