2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine

C32H33F2N7O — CID 145043375

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(C)CC4)c(Nc4ccnc(C)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C32H33F2N7O/c1-4-42-23-16-27(33)26(28(34)17-23)19-41-29-8-6-5-7-24(29)30(39-41)32-36-18-25(21-10-13-40(3)14-11-21)31(38-32)37-22-9-12-35-20(2)15-22/h5-9,12,15-18,21H,4,10-11,13-14,19H2,1-3H3,(H,35,36,37,38)
InChIKeyILWHAROJQIPTOF-UHFFFAOYSA-N
MW569.66 g/mol
LogP6.47
Rot. Bonds8

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine (PubChem CID 145043375) has the molecular formula C32H33F2N7O and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
PubChem CID145043375
Molecular FormulaC32H33F2N7O
Molecular Weight569.66 g/mol
Exact Mass569.27
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(C)CC4)c(Nc4ccnc(C)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C32H33F2N7O/c1-4-42-23-16-27(33)26(28(34)17-23)19-41-29-8-6-5-7-24(29)30(39-41)32-36-18-25(21-10-13-40(3)14-11-21)31(38-32)37-22-9-12-35-20(2)15-22/h5-9,12,15-18,21H,4,10-11,13-14,19H2,1-3H3,(H,35,36,37,38)
InChIKeyILWHAROJQIPTOF-UHFFFAOYSA-N
XLogP6.47
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
CID 118962713
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817
N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 145043647
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(1H-pyrazol-4-yl)pyridin-4-amine
CID 86268507
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 118962558
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
3-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(5-fluoro-2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]oxypropan-1-ol
CID 118961949

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine (CID 145043375) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(C)CC4)c(Nc4ccnc(C)c4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
The InChIKey is ILWHAROJQIPTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7O/c1-4-42-23-16-27(33)26(28(34)17-23)19-41-29-8-6-5-7-24(29)30(39-41)32-36-18-25(21-10-13-40(3)14-11-21)31(38-32)37-22-9-12-35-20(2)15-22/h5-9,12,15-18,21H,4,10-11,13-14,19H2,1-3H3,(H,35,36,37,38).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine has a molecular weight of 569.66 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 145043375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).