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

C29H29F2N7O2 — CID 90373828

IUPAC5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCN(C)C)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H29F2N7O2/c1-4-39-20-15-23(30)22(24(31)16-20)18-38-25-8-6-5-7-21(25)27(36-38)29-33-17-26(40-14-13-37(2)3)28(35-29)34-19-9-11-32-12-10-19/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,32,33,34,35)
InChIKeyTVXJMLKHLLERGD-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.30
Rot. Bonds11

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

5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 90373828) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID90373828
Molecular FormulaC29H29F2N7O2
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCN(C)C)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H29F2N7O2/c1-4-39-20-15-23(30)22(24(31)16-20)18-38-25-8-6-5-7-21(25)27(36-38)29-33-17-26(40-14-13-37(2)3)28(35-29)34-19-9-11-32-12-10-19/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,32,33,34,35)
InChIKeyTVXJMLKHLLERGD-UHFFFAOYSA-N
XLogP5.30
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (CID 90373828) is 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCN(C)C)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is TVXJMLKHLLERGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-4-39-20-15-23(30)22(24(31)16-20)18-38-25-8-6-5-7-21(25)27(36-38)29-33-17-26(40-14-13-37(2)3)28(35-29)34-19-9-11-32-12-10-19/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,32,33,34,35).
What are the key properties of 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 545.59 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 90373828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).