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

C27H25F2N9O3 — CID 86274780

IUPACN-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(N)c(NC(=O)COC)c(Nc4ccncn4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H25F2N9O3/c1-3-41-15-10-18(28)17(19(29)11-15)12-38-20-7-5-4-6-16(20)23(37-38)26-35-25(30)24(34-22(39)13-40-2)27(36-26)33-21-8-9-31-14-32-21/h4-11,14H,3,12-13H2,1-2H3,(H,34,39)(H3,30,31,32,33,35,36)
InChIKeyMIUCUJQELFUMPE-UHFFFAOYSA-N
MW561.55 g/mol
LogP3.92
Rot. Bonds10

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

N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (PubChem CID 86274780) has the molecular formula C27H25F2N9O3 and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyrimidin-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-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
PubChem CID86274780
Molecular FormulaC27H25F2N9O3
Molecular Weight561.55 g/mol
Exact Mass561.20
IUPAC NameN-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(N)c(NC(=O)COC)c(Nc4ccncn4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H25F2N9O3/c1-3-41-15-10-18(28)17(19(29)11-15)12-38-20-7-5-4-6-16(20)23(37-38)26-35-25(30)24(34-22(39)13-40-2)27(36-26)33-21-8-9-31-14-32-21/h4-11,14H,3,12-13H2,1-2H3,(H,34,39)(H3,30,31,32,33,35,36)
InChIKeyMIUCUJQELFUMPE-UHFFFAOYSA-N
XLogP3.92
TPSA154.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-(pyrimidin-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-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (CID 86274780) is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyrimidin-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-(pyrimidin-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-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is CCOc1cc(F)c(Cn2nc(-c3nc(N)c(NC(=O)COC)c(Nc4ccncn4)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-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?
The InChIKey is MIUCUJQELFUMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N9O3/c1-3-41-15-10-18(28)17(19(29)11-15)12-38-20-7-5-4-6-16(20)23(37-38)26-35-25(30)24(34-22(39)13-40-2)27(36-26)33-21-8-9-31-14-32-21/h4-11,14H,3,12-13H2,1-2H3,(H,34,39)(H3,30,31,32,33,35,36).
What are the key properties of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide?
N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide has a molecular weight of 561.55 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is sourced from PubChem (CID 86274780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).