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

C28H26F2N8O3 — CID 86274537

IUPACN-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(N)c(NC(=O)COC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H26F2N8O3/c1-3-41-17-12-20(29)19(21(30)13-17)14-38-22-7-5-4-6-18(22)24(37-38)27-35-26(31)25(34-23(39)15-40-2)28(36-27)33-16-8-10-32-11-9-16/h4-13H,3,14-15H2,1-2H3,(H,34,39)(H3,31,32,33,35,36)
InChIKeyNCCPYYXVJNZUII-UHFFFAOYSA-N
MW560.57 g/mol
LogP4.52
Rot. Bonds10

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

N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (PubChem CID 86274537) has the molecular formula C28H26F2N8O3 and a molecular weight of 560.57 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
PubChem CID86274537
Molecular FormulaC28H26F2N8O3
Molecular Weight560.57 g/mol
Exact Mass560.21
IUPAC NameN-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(N)c(NC(=O)COC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H26F2N8O3/c1-3-41-17-12-20(29)19(21(30)13-17)14-38-22-7-5-4-6-18(22)24(37-38)27-35-26(31)25(34-23(39)15-40-2)28(36-27)33-16-8-10-32-11-9-16/h4-13H,3,14-15H2,1-2H3,(H,34,39)(H3,31,32,33,35,36)
InChIKeyNCCPYYXVJNZUII-UHFFFAOYSA-N
XLogP4.52
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?
The IUPAC name of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (CID 86274537) is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?
The canonical SMILES for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is CCOc1cc(F)c(Cn2nc(-c3nc(N)c(NC(=O)COC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?
The InChIKey is NCCPYYXVJNZUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O3/c1-3-41-17-12-20(29)19(21(30)13-17)14-38-22-7-5-4-6-18(22)24(37-38)27-35-26(31)25(34-23(39)15-40-2)28(36-27)33-16-8-10-32-11-9-16/h4-13H,3,14-15H2,1-2H3,(H,34,39)(H3,31,32,33,35,36).
What are the key properties of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?
N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide has a molecular weight of 560.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is sourced from PubChem (CID 86274537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).