[1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate

C38H40ClN5O6 — CID 170318456

About [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate

[1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate (PubChem CID 170318456) has the molecular formula C38H40ClN5O6 and a molecular weight of 698.22 g/mol. Its IUPAC name is [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate.

Molecular Properties

• Compound Name: [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate
• PubChem CID: 170318456
• Molecular Formula: C38H40ClN5O6
• Molecular Weight: 698.22 g/mol
• Exact Mass: 697.27
• IUPAC Name: [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate
• SMILES: CC(=O)OC(Cc1ccccc1)c1nc(Cl)cc(-c2nn(C3CCCCO3)c3ccc(OC(C)CCNC(=O)OCc4ccccc4)cc23)n1
• InChI: InChI=1S/C38H40ClN5O6/c1-25(18-19-40-38(46)48-24-28-13-7-4-8-14-28)49-29-16-17-32-30(22-29)36(43-44(32)35-15-9-10-20-47-35)31-23-34(39)42-37(41-31)33(50-26(2)45)21-27-11-5-3-6-12-27/h3-8,11-14,16-17,22-23,25,33,35H,9-10,15,18-21,24H2,1-2H3,(H,40,46)
• InChIKey: NULZDXKGIPWDHL-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate?

The IUPAC name of [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate (CID 170318456) is [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate.

What is the SMILES notation for [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate?

The canonical SMILES for [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate is CC(=O)OC(Cc1ccccc1)c1nc(Cl)cc(-c2nn(C3CCCCO3)c3ccc(OC(C)CCNC(=O)OCc4ccccc4)cc23)n1.

What is the InChIKey of [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate?

The InChIKey is NULZDXKGIPWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN5O6/c1-25(18-19-40-38(46)48-24-28-13-7-4-8-14-28)49-29-16-17-32-30(22-29)36(43-44(32)35-15-9-10-20-47-35)31-23-34(39)42-37(41-31)33(50-26(2)45)21-27-11-5-3-6-12-27/h3-8,11-14,16-17,22-23,25,33,35H,9-10,15,18-21,24H2,1-2H3,(H,40,46).

What are the key properties of [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate?

[1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate has a molecular weight of 698.22 g/mol, XLogP of 7.78, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate is sourced from PubChem (CID 170318456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).