1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C35H31N9O3 — CID 73296607

About 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73296607) has the molecular formula C35H31N9O3 and a molecular weight of 625.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 73296607
• Molecular Formula: C35H31N9O3
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.25
• IUPAC Name: 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ncc5c4)n3)c3ccccc23)n(-c2ccc(O)cc2)n1
• InChI: InChI=1S/C35H31N9O3/c1-35(2,3)30-19-31(44(43-30)23-9-11-24(45)12-10-23)40-34(46)39-28-14-15-29(26-7-5-4-6-25(26)28)47-32-16-17-36-33(41-32)38-22-8-13-27-21(18-22)20-37-42-27/h4-20,45H,1-3H3,(H,37,42)(H,36,38,41)(H2,39,40,46)
• InChIKey: ARVCFDUHKZCQJL-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 154.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73296607) is 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ncc5c4)n3)c3ccccc23)n(-c2ccc(O)cc2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is ARVCFDUHKZCQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N9O3/c1-35(2,3)30-19-31(44(43-30)23-9-11-24(45)12-10-23)40-34(46)39-28-14-15-29(26-7-5-4-6-25(26)28)47-32-16-17-36-33(41-32)38-22-8-13-27-21(18-22)20-37-42-27/h4-20,45H,1-3H3,(H,37,42)(H,36,38,41)(H2,39,40,46).

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

1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 625.69 g/mol, XLogP of 7.87, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73296607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).