1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C31H33N9O2 — CID 22147131

About 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 22147131) has the molecular formula C31H33N9O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 22147131
• Molecular Formula: C31H33N9O2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.28
• IUPAC Name: 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: Cc1ncc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NCC4CC4)n3)c3ccccc23)cn1
• InChI: InChI=1S/C31H33N9O2/c1-19-33-17-21(18-34-19)40-27(15-26(39-40)31(2,3)4)37-30(41)36-24-11-12-25(23-8-6-5-7-22(23)24)42-28-13-14-32-29(38-28)35-16-20-9-10-20/h5-8,11-15,17-18,20H,9-10,16H2,1-4H3,(H,32,35,38)(H2,36,37,41)
• InChIKey: VYVWVPHSFVJQJO-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 131.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 22147131) is 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1ncc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NCC4CC4)n3)c3ccccc23)cn1.

What is the InChIKey of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is VYVWVPHSFVJQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O2/c1-19-33-17-21(18-34-19)40-27(15-26(39-40)31(2,3)4)37-30(41)36-24-11-12-25(23-8-6-5-7-22(23)24)42-28-13-14-32-29(38-28)35-16-20-9-10-20/h5-8,11-15,17-18,20H,9-10,16H2,1-4H3,(H,32,35,38)(H2,36,37,41).

What are the key properties of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 563.67 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 22147131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).