2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid

C23H20F2N8O2 — CID 146178922

IUPAC2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid
SMILESCC(C)n1nc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3cc(F)c(CC(=O)O)cc3F)nc21
InChIInChI=1S/C23H20F2N8O2/c1-10(2)33-22-19(20(32-33)12-4-3-5-16-13(12)9-27-31-16)21(26)29-23(30-22)28-17-8-14(24)11(6-15(17)25)7-18(34)35/h3-6,8-10H,7H2,1-2H3,(H,27,31)(H,34,35)(H3,26,28,29,30)
InChIKeyJCFPVYDZGCZQTK-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.18
Rot. Bonds6

About 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid

2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid (PubChem CID 146178922) has the molecular formula C23H20F2N8O2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid
PubChem CID146178922
Molecular FormulaC23H20F2N8O2
Molecular Weight478.46 g/mol
Exact Mass478.17
IUPAC Name2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid
SMILESCC(C)n1nc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3cc(F)c(CC(=O)O)cc3F)nc21
InChIInChI=1S/C23H20F2N8O2/c1-10(2)33-22-19(20(32-33)12-4-3-5-16-13(12)9-27-31-16)21(26)29-23(30-22)28-17-8-14(24)11(6-15(17)25)7-18(34)35/h3-6,8-10H,7H2,1-2H3,(H,27,31)(H,34,35)(H3,26,28,29,30)
InChIKeyJCFPVYDZGCZQTK-UHFFFAOYSA-N
XLogP4.18
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid (CID 146178922) is 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid is CC(C)n1nc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3cc(F)c(CC(=O)O)cc3F)nc21.
What is the InChIKey of 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid?
The InChIKey is JCFPVYDZGCZQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O2/c1-10(2)33-22-19(20(32-33)12-4-3-5-16-13(12)9-27-31-16)21(26)29-23(30-22)28-17-8-14(24)11(6-15(17)25)7-18(34)35/h3-6,8-10H,7H2,1-2H3,(H,27,31)(H,34,35)(H3,26,28,29,30).
What are the key properties of 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid?
2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid has a molecular weight of 478.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-amino-3-(1H-indazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,5-difluorophenyl]acetic acid is sourced from PubChem (CID 146178922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).