1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea

C34H47N11O3 — CID 162484997

About 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea

1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea (PubChem CID 162484997) has the molecular formula C34H47N11O3 and a molecular weight of 657.82 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
• PubChem CID: 162484997
• Molecular Formula: C34H47N11O3
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.39
• IUPAC Name: 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
• SMILES: COc1ncc(-c2cnc(N(C(=O)NCC(C)(C)O)C3CCC(Nc4ncc(C(C)(C)C)c(-c5ccn(C(C)C)n5)n4)CC3)cn2)cn1
• InChI: InChI=1S/C34H47N11O3/c1-21(2)44-14-13-26(43-44)29-25(33(3,4)5)17-37-30(42-29)41-23-9-11-24(12-10-23)45(32(46)40-20-34(6,7)47)28-19-35-27(18-36-28)22-15-38-31(48-8)39-16-22/h13-19,21,23-24,47H,9-12,20H2,1-8H3,(H,40,46)(H,37,41,42)
• InChIKey: GFPSWBHKYLZIDP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 168.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?

The IUPAC name of 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea (CID 162484997) is 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea.

What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?

The canonical SMILES for 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea is COc1ncc(-c2cnc(N(C(=O)NCC(C)(C)O)C3CCC(Nc4ncc(C(C)(C)C)c(-c5ccn(C(C)C)n5)n4)CC3)cn2)cn1.

What is the InChIKey of 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?

The InChIKey is GFPSWBHKYLZIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N11O3/c1-21(2)44-14-13-26(43-44)29-25(33(3,4)5)17-37-30(42-29)41-23-9-11-24(12-10-23)45(32(46)40-20-34(6,7)47)28-19-35-27(18-36-28)22-15-38-31(48-8)39-16-22/h13-19,21,23-24,47H,9-12,20H2,1-8H3,(H,40,46)(H,37,41,42).

What are the key properties of 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?

1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea has a molecular weight of 657.82 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 162484997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).