2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine

C32H29F2N11O2 — CID 118877151

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 118877151) has the molecular formula C32H29F2N11O2 and a molecular weight of 637.66 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
• PubChem CID: 118877151
• Molecular Formula: C32H29F2N11O2
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.25
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)c(N4CCOCC4)c(Nc4ccncn4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C32H29F2N11O2/c1-2-47-20-15-23(33)22(24(34)16-20)17-45-25-6-4-3-5-21(25)28(43-45)30-41-31(39-26-7-9-35-18-37-26)29(44-11-13-46-14-12-44)32(42-30)40-27-8-10-36-19-38-27/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,35,36,37,38,39,40,41,42)
• InChIKey: ULYCQAGMBKEMCS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?

The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine (CID 118877151) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?

The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)c(N4CCOCC4)c(Nc4ccncn4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?

The InChIKey is ULYCQAGMBKEMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N11O2/c1-2-47-20-15-23(33)22(24(34)16-20)17-45-25-6-4-3-5-21(25)28(43-45)30-41-31(39-26-7-9-35-18-37-26)29(44-11-13-46-14-12-44)32(42-30)40-27-8-10-36-19-38-27/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,35,36,37,38,39,40,41,42).

What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 637.66 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 118877151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).