1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea

C30H35FN8O2 — CID 11721010

About 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 11721010) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 11721010
• Molecular Formula: C30H35FN8O2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.29
• IUPAC Name: 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
• SMILES: CN1CCC(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)cc3)ncn2)CC1
• InChI: InChI=1S/C30H35FN8O2/c1-30(2,3)25-17-27(39(37-25)23-9-5-20(31)6-10-23)36-29(40)35-21-7-11-24(12-8-21)41-28-18-26(32-19-33-28)34-22-13-15-38(4)16-14-22/h5-12,17-19,22H,13-16H2,1-4H3,(H,32,33,34)(H2,35,36,40)
• InChIKey: WFVLELCBAIMILI-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea (CID 11721010) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea is CN1CCC(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)cc3)ncn2)CC1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is WFVLELCBAIMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-30(2,3)25-17-27(39(37-25)23-9-5-20(31)6-10-23)36-29(40)35-21-7-11-24(12-8-21)41-28-18-26(32-19-33-28)34-22-13-15-38(4)16-14-22/h5-12,17-19,22H,13-16H2,1-4H3,(H,32,33,34)(H2,35,36,40).

What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 558.66 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 11721010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).