1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine

C21H15F2N7O2 — CID 135497840

IUPAC1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)c3c2)c1
InChIInChI=1S/C21H15F2N7O2/c1-24-6-10-2-11(8-25-7-10)12-3-13-18(29-30-19(13)26-9-12)20-27-14-4-16-17(5-15(14)28-20)32-21(22,23)31-16/h2-5,7-9,24H,6H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyUTSGLAYQPMRERS-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.60
Rot. Bonds4

About 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine

1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (PubChem CID 135497840) has the molecular formula C21H15F2N7O2 and a molecular weight of 435.39 g/mol. Its IUPAC name is 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
PubChem CID135497840
Molecular FormulaC21H15F2N7O2
Molecular Weight435.39 g/mol
Exact Mass435.13
IUPAC Name1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)c3c2)c1
InChIInChI=1S/C21H15F2N7O2/c1-24-6-10-2-11(8-25-7-10)12-3-13-18(29-30-19(13)26-9-12)20-27-14-4-16-17(5-15(14)28-20)32-21(22,23)31-16/h2-5,7-9,24H,6H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyUTSGLAYQPMRERS-UHFFFAOYSA-N
XLogP3.60
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (CID 135497840) is 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is CNCc1cncc(-c2cnc3n[nH]c(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)c3c2)c1.
What is the InChIKey of 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The InChIKey is UTSGLAYQPMRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7O2/c1-24-6-10-2-11(8-25-7-10)12-3-13-18(29-30-19(13)26-9-12)20-27-14-4-16-17(5-15(14)28-20)32-21(22,23)31-16/h2-5,7-9,24H,6H2,1H3,(H,27,28)(H,26,29,30).
What are the key properties of 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine has a molecular weight of 435.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 135497840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).