N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C33H34FN9O — CID 137038224

IUPACN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H34FN9O/c1-43(2)10-9-37-24-12-20(11-23(34)15-24)27-5-8-38-32-28(27)16-30(40-32)31-29-14-22(18-39-33(29)42-41-31)21-13-26(19-36-17-21)44-25-3-6-35-7-4-25/h5,8,11-19,25,35,37H,3-4,6-7,9-10H2,1-2H3,(H,38,40)(H,39,41,42)
InChIKeyIUTNOXYOBVXYQS-UHFFFAOYSA-N
MW591.70 g/mol
LogP5.47
Rot. Bonds9

About N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137038224) has the molecular formula C33H34FN9O and a molecular weight of 591.70 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137038224
Molecular FormulaC33H34FN9O
Molecular Weight591.70 g/mol
Exact Mass591.29
IUPAC NameN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H34FN9O/c1-43(2)10-9-37-24-12-20(11-23(34)15-24)27-5-8-38-32-28(27)16-30(40-32)31-29-14-22(18-39-33(29)42-41-31)21-13-26(19-36-17-21)44-25-3-6-35-7-4-25/h5,8,11-19,25,35,37H,3-4,6-7,9-10H2,1-2H3,(H,38,40)(H,39,41,42)
InChIKeyIUTNOXYOBVXYQS-UHFFFAOYSA-N
XLogP5.47
TPSA119.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137038224) is N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is IUTNOXYOBVXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O/c1-43(2)10-9-37-24-12-20(11-23(34)15-24)27-5-8-38-32-28(27)16-30(40-32)31-29-14-22(18-39-33(29)42-41-31)21-13-26(19-36-17-21)44-25-3-6-35-7-4-25/h5,8,11-19,25,35,37H,3-4,6-7,9-10H2,1-2H3,(H,38,40)(H,39,41,42).
What are the key properties of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 591.70 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137038224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).