N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine

C32H32FN9 — CID 137037460

IUPACN'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C32H32FN9/c1-34-7-8-36-25-13-21(12-24(33)15-25)26-5-4-6-28-29(26)39-32(38-28)30-27-14-23(18-37-31(27)41-40-30)22-11-20(16-35-17-22)19-42-9-2-3-10-42/h4-6,11-18,34,36H,2-3,7-10,19H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyDEZHYRRTSQFXTM-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.60
Rot. Bonds9

About N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine

N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine (PubChem CID 137037460) has the molecular formula C32H32FN9 and a molecular weight of 561.67 g/mol. Its IUPAC name is N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine
PubChem CID137037460
Molecular FormulaC32H32FN9
Molecular Weight561.67 g/mol
Exact Mass561.28
IUPAC NameN'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C32H32FN9/c1-34-7-8-36-25-13-21(12-24(33)15-25)26-5-4-6-28-29(26)39-32(38-28)30-27-14-23(18-37-31(27)41-40-30)22-11-20(16-35-17-22)19-42-9-2-3-10-42/h4-6,11-18,34,36H,2-3,7-10,19H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyDEZHYRRTSQFXTM-UHFFFAOYSA-N
XLogP5.60
TPSA110.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine (CID 137037460) is N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine is CNCCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine?
The InChIKey is DEZHYRRTSQFXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9/c1-34-7-8-36-25-13-21(12-24(33)15-25)26-5-4-6-28-29(26)39-32(38-28)30-27-14-23(18-37-31(27)41-40-30)22-11-20(16-35-17-22)19-42-9-2-3-10-42/h4-6,11-18,34,36H,2-3,7-10,19H2,1H3,(H,38,39)(H,37,40,41).
What are the key properties of N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine?
N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine has a molecular weight of 561.67 g/mol, XLogP of 5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 137037460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).