2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine

C30H29F2N7O3 — CID 71554402

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CNCCO4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C30H29F2N7O3/c1-2-40-20-13-24(31)23(25(32)14-20)17-39-26-6-4-3-5-22(26)28(38-39)30-35-16-27(42-18-21-15-34-11-12-41-21)29(37-30)36-19-7-9-33-10-8-19/h3-10,13-14,16,21,34H,2,11-12,15,17-18H2,1H3,(H,33,35,36,37)
InChIKeySSQDOCLBEPUOEB-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.72
Rot. Bonds10

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71554402) has the molecular formula C30H29F2N7O3 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71554402
Molecular FormulaC30H29F2N7O3
Molecular Weight573.60 g/mol
Exact Mass573.23
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CNCCO4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C30H29F2N7O3/c1-2-40-20-13-24(31)23(25(32)14-20)17-39-26-6-4-3-5-22(26)28(38-39)30-35-16-27(42-18-21-15-34-11-12-41-21)29(37-30)36-19-7-9-33-10-8-19/h3-10,13-14,16,21,34H,2,11-12,15,17-18H2,1H3,(H,33,35,36,37)
InChIKeySSQDOCLBEPUOEB-UHFFFAOYSA-N
XLogP4.72
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine (CID 71554402) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CNCCO4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is SSQDOCLBEPUOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O3/c1-2-40-20-13-24(31)23(25(32)14-20)17-39-26-6-4-3-5-22(26)28(38-39)30-35-16-27(42-18-21-15-34-11-12-41-21)29(37-30)36-19-7-9-33-10-8-19/h3-10,13-14,16,21,34H,2,11-12,15,17-18H2,1H3,(H,33,35,36,37).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(morpholin-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 573.60 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-2-ylmethoxy)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71554402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).