N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C32H32F2N8O3 — CID 118962551

About N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 118962551) has the molecular formula C32H32F2N8O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 118962551
• Molecular Formula: C32H32F2N8O3
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.26
• IUPAC Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccnc(NC(C)=O)c4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C32H32F2N8O3/c1-3-45-23-16-26(33)25(27(34)17-23)19-42-28-7-5-4-6-24(28)31(40-42)32-38-22(18-41-10-12-44-13-11-41)15-30(39-32)37-21-8-9-35-29(14-21)36-20(2)43/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H2,35,36,37,38,39,43)
• InChIKey: VVOUSZYPXFDZKK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 118962551) is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccnc(NC(C)=O)c4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is VVOUSZYPXFDZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8O3/c1-3-45-23-16-26(33)25(27(34)17-23)19-42-28-7-5-4-6-24(28)31(40-42)32-38-22(18-41-10-12-44-13-11-41)15-30(39-32)37-21-8-9-35-29(14-21)36-20(2)43/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H2,35,36,37,38,39,43).

What are the key properties of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 614.66 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 118962551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).