N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide

C33H29F2N9O3 — CID 86275268

About N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide

N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (PubChem CID 86275268) has the molecular formula C33H29F2N9O3 and a molecular weight of 637.65 g/mol. Its IUPAC name is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
• PubChem CID: 86275268
• Molecular Formula: C33H29F2N9O3
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.24
• IUPAC Name: N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(NC(=O)COC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C33H29F2N9O3/c1-3-47-22-16-25(34)24(26(35)17-22)18-44-27-7-5-4-6-23(27)29(43-44)31-41-32(38-20-8-12-36-13-9-20)30(40-28(45)19-46-2)33(42-31)39-21-10-14-37-15-11-21/h4-17H,3,18-19H2,1-2H3,(H,40,45)(H2,36,37,38,39,41,42)
• InChIKey: NMENTUZNGFMPHD-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 141.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?

The IUPAC name of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (CID 86275268) is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?

The canonical SMILES for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(NC(=O)COC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?

The InChIKey is NMENTUZNGFMPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N9O3/c1-3-47-22-16-25(34)24(26(35)17-22)18-44-27-7-5-4-6-23(27)29(43-44)31-41-32(38-20-8-12-36-13-9-20)30(40-28(45)19-46-2)33(42-31)39-21-10-14-37-15-11-21/h4-17H,3,18-19H2,1-2H3,(H,40,45)(H2,36,37,38,39,41,42).

What are the key properties of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?

N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide has a molecular weight of 637.65 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is sourced from PubChem (CID 86275268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).