1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol

C20H24ClFN6O — CID 53354270

IUPAC1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O/c1-20(2,3)17(29)14-10-28(8-7-23-14)19-12(21)9-13(22)16(25-19)15-11-5-4-6-24-18(11)27-26-15/h4-6,9,14,17,23,29H,7-8,10H2,1-3H3,(H,24,26,27)
InChIKeyAAJLHVGZVMBWRR-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.00
Rot. Bonds3

About 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol

1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 53354270) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID53354270
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O/c1-20(2,3)17(29)14-10-28(8-7-23-14)19-12(21)9-13(22)16(25-19)15-11-5-4-6-24-18(11)27-26-15/h4-6,9,14,17,23,29H,7-8,10H2,1-3H3,(H,24,26,27)
InChIKeyAAJLHVGZVMBWRR-UHFFFAOYSA-N
XLogP3.00
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol (CID 53354270) is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is AAJLHVGZVMBWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O/c1-20(2,3)17(29)14-10-28(8-7-23-14)19-12(21)9-13(22)16(25-19)15-11-5-4-6-24-18(11)27-26-15/h4-6,9,14,17,23,29H,7-8,10H2,1-3H3,(H,24,26,27).
What are the key properties of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol?
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 418.90 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 53354270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).