2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine

C20H21F2N5O2 — CID 90012678

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(N)n3)c3c2CCC3)c(F)c1
InChIInChI=1S/C20H21F2N5O2/c1-3-29-11-7-14(21)13(15(22)8-11)10-27-16-6-4-5-12(16)18(26-27)20-24-9-17(28-2)19(23)25-20/h7-9H,3-6,10H2,1-2H3,(H2,23,24,25)
InChIKeyJVTUJPYYAKZAIU-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.14
Rot. Bonds6

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine (PubChem CID 90012678) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine
PubChem CID90012678
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(N)n3)c3c2CCC3)c(F)c1
InChIInChI=1S/C20H21F2N5O2/c1-3-29-11-7-14(21)13(15(22)8-11)10-27-16-6-4-5-12(16)18(26-27)20-24-9-17(28-2)19(23)25-20/h7-9H,3-6,10H2,1-2H3,(H2,23,24,25)
InChIKeyJVTUJPYYAKZAIU-UHFFFAOYSA-N
XLogP3.14
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine (CID 90012678) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(N)n3)c3c2CCC3)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine?
The InChIKey is JVTUJPYYAKZAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-3-29-11-7-14(21)13(15(22)8-11)10-27-16-6-4-5-12(16)18(26-27)20-24-9-17(28-2)19(23)25-20/h7-9H,3-6,10H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine has a molecular weight of 401.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine is sourced from PubChem (CID 90012678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).