[4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate

C32H32N6O5 — CID 67421540

About [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate

[4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate (PubChem CID 67421540) has the molecular formula C32H32N6O5 and a molecular weight of 580.65 g/mol. Its IUPAC name is [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate
• PubChem CID: 67421540
• Molecular Formula: C32H32N6O5
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.24
• IUPAC Name: [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate
• SMILES: CC(C)(C)c1ccc(Oc2cccc(-c3nc(N4CCOCC4)nc(Nc4ccc5[nH]ncc5c4)c3OC(=O)O)c2)cc1
• InChI: InChI=1S/C32H32N6O5/c1-32(2,3)22-7-10-24(11-8-22)42-25-6-4-5-20(18-25)27-28(43-31(39)40)29(36-30(35-27)38-13-15-41-16-14-38)34-23-9-12-26-21(17-23)19-33-37-26/h4-12,17-19H,13-16H2,1-3H3,(H,33,37)(H,39,40)(H,34,35,36)
• InChIKey: MMTALVHEPQQWRR-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 134.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate?

The IUPAC name of [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate (CID 67421540) is [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate.

What is the SMILES notation for [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate?

The canonical SMILES for [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate is CC(C)(C)c1ccc(Oc2cccc(-c3nc(N4CCOCC4)nc(Nc4ccc5[nH]ncc5c4)c3OC(=O)O)c2)cc1.

What is the InChIKey of [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate?

The InChIKey is MMTALVHEPQQWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O5/c1-32(2,3)22-7-10-24(11-8-22)42-25-6-4-5-20(18-25)27-28(43-31(39)40)29(36-30(35-27)38-13-15-41-16-14-38)34-23-9-12-26-21(17-23)19-33-37-26/h4-12,17-19H,13-16H2,1-3H3,(H,33,37)(H,39,40)(H,34,35,36).

What are the key properties of [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate?

[4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate has a molecular weight of 580.65 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).