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

C22H19ClF2N6O2 — CID 86582843

IUPAC2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4)n3)n2)c(F)c1
InChIInChI=1S/C22H19ClF2N6O2/c1-3-33-14-8-17(24)15(18(25)9-14)11-31-12-16(23)20(30-31)22-27-10-19(32-2)21(29-22)28-13-4-6-26-7-5-13/h4-10,12H,3,11H2,1-2H3,(H,26,27,28,29)
InChIKeyBWGWLWRYALPARD-UHFFFAOYSA-N
MW472.88 g/mol
LogP4.87
Rot. Bonds8

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

2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 86582843) has the molecular formula C22H19ClF2N6O2 and a molecular weight of 472.88 g/mol. Its IUPAC name is 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID86582843
Molecular FormulaC22H19ClF2N6O2
Molecular Weight472.88 g/mol
Exact Mass472.12
IUPAC Name2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4)n3)n2)c(F)c1
InChIInChI=1S/C22H19ClF2N6O2/c1-3-33-14-8-17(24)15(18(25)9-14)11-31-12-16(23)20(30-31)22-27-10-19(32-2)21(29-22)28-13-4-6-26-7-5-13/h4-10,12H,3,11H2,1-2H3,(H,26,27,28,29)
InChIKeyBWGWLWRYALPARD-UHFFFAOYSA-N
XLogP4.87
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 86582843) is 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4)n3)n2)c(F)c1.
What is the InChIKey of 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is BWGWLWRYALPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O2/c1-3-33-14-8-17(24)15(18(25)9-14)11-31-12-16(23)20(30-31)22-27-10-19(32-2)21(29-22)28-13-4-6-26-7-5-13/h4-10,12H,3,11H2,1-2H3,(H,26,27,28,29).
What are the key properties of 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 472.88 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 86582843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).