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

C30H29F2N7O — CID 118962558

IUPAC2-[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
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncc5)n3)CN(CC)CC4)c3ccccc32)c(F)c1
InChIInChI=1S/C30H29F2N7O/c1-3-38-14-11-26-23(17-38)29(34-19-9-12-33-13-10-19)36-30(35-26)28-21-7-5-6-8-27(21)39(37-28)18-22-24(31)15-20(40-4-2)16-25(22)32/h5-10,12-13,15-16H,3-4,11,14,17-18H2,1-2H3,(H,33,34,35,36)
InChIKeyVRHLKVBIBSYYTF-UHFFFAOYSA-N
MW541.61 g/mol
LogP5.74
Rot. Bonds8

About 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

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 (PubChem CID 118962558) has the molecular formula C30H29F2N7O and a molecular weight of 541.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118962558
Molecular FormulaC30H29F2N7O
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name2-[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
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncc5)n3)CN(CC)CC4)c3ccccc32)c(F)c1
InChIInChI=1S/C30H29F2N7O/c1-3-38-14-11-26-23(17-38)29(34-19-9-12-33-13-10-19)36-30(35-26)28-21-7-5-6-8-27(21)39(37-28)18-22-24(31)15-20(40-4-2)16-25(22)32/h5-10,12-13,15-16H,3-4,11,14,17-18H2,1-2H3,(H,33,34,35,36)
InChIKeyVRHLKVBIBSYYTF-UHFFFAOYSA-N
XLogP5.74
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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]-6-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
CID 118962567
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]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
CID 118877151
2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962673
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine
CID 118972185
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
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 145043273
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137222536
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
CID 118962725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncc5)n3)CN(CC)CC4)c3ccccc32)c(F)c1.
What is the InChIKey of 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?
The InChIKey is VRHLKVBIBSYYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O/c1-3-38-14-11-26-23(17-38)29(34-19-9-12-33-13-10-19)36-30(35-26)28-21-7-5-6-8-27(21)39(37-28)18-22-24(31)15-20(40-4-2)16-25(22)32/h5-10,12-13,15-16H,3-4,11,14,17-18H2,1-2H3,(H,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 541.61 g/mol, XLogP of 5.74, 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]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).