1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea

C36H48N10O2 — CID 162485121

About 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea

1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea (PubChem CID 162485121) has the molecular formula C36H48N10O2 and a molecular weight of 652.85 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea
• PubChem CID: 162485121
• Molecular Formula: C36H48N10O2
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.40
• IUPAC Name: 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea
• SMILES: COc1ncc(-c2cnc(N(C(=O)NCC3(C)CC3)C3CCC(Nc4ncc(C(C)(C)C)c(C5=NC(C(C)C)C=C5)n4)CC3)cn2)cn1
• InChI: InChI=1S/C36H48N10O2/c1-22(2)27-12-13-28(44-27)31-26(35(3,4)5)18-39-32(45-31)43-24-8-10-25(11-9-24)46(34(47)42-21-36(6)14-15-36)30-20-37-29(19-38-30)23-16-40-33(48-7)41-17-23/h12-13,16-20,22,24-25,27H,8-11,14-15,21H2,1-7H3,(H,42,47)(H,39,43,45)
• InChIKey: CFFGMMAQSSGSOE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 143.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea (CID 162485121) is 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea.

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

The canonical SMILES for 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea is COc1ncc(-c2cnc(N(C(=O)NCC3(C)CC3)C3CCC(Nc4ncc(C(C)(C)C)c(C5=NC(C(C)C)C=C5)n4)CC3)cn2)cn1.

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

The InChIKey is CFFGMMAQSSGSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N10O2/c1-22(2)27-12-13-28(44-27)31-26(35(3,4)5)18-39-32(45-31)43-24-8-10-25(11-9-24)46(34(47)42-21-36(6)14-15-36)30-20-37-29(19-38-30)23-16-40-33(48-7)41-17-23/h12-13,16-20,22,24-25,27H,8-11,14-15,21H2,1-7H3,(H,42,47)(H,39,43,45).

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

1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea has a molecular weight of 652.85 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea is sourced from PubChem (CID 162485121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).