N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

C32H32FN9O3S — CID 137215952

IUPACN-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C32H32FN9O3S/c1-46(44,45)37-14-18-9-20(11-23(33)10-18)25-7-8-35-30-27(25)39-31(40-30)28-26-13-22(16-36-29(26)42-41-28)21-12-24(17-34-15-21)38-32(43)19-5-3-2-4-6-19/h7-13,15-17,19,32,37-38,43H,2-6,14H2,1H3,(H,35,39,40)(H,36,41,42)
InChIKeyORPBZDCZIYFMPQ-UHFFFAOYSA-N
MW641.73 g/mol
LogP5.12
Rot. Bonds9

About N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137215952) has the molecular formula C32H32FN9O3S and a molecular weight of 641.73 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID137215952
Molecular FormulaC32H32FN9O3S
Molecular Weight641.73 g/mol
Exact Mass641.23
IUPAC NameN-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C32H32FN9O3S/c1-46(44,45)37-14-18-9-20(11-23(33)10-18)25-7-8-35-30-27(25)39-31(40-30)28-26-13-22(16-36-29(26)42-41-28)21-12-24(17-34-15-21)38-32(43)19-5-3-2-4-6-19/h7-13,15-17,19,32,37-38,43H,2-6,14H2,1H3,(H,35,39,40)(H,36,41,42)
InChIKeyORPBZDCZIYFMPQ-UHFFFAOYSA-N
XLogP5.12
TPSA174.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137215952) is N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is ORPBZDCZIYFMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O3S/c1-46(44,45)37-14-18-9-20(11-23(33)10-18)25-7-8-35-30-27(25)39-31(40-30)28-26-13-22(16-36-29(26)42-41-28)21-12-24(17-34-15-21)38-32(43)19-5-3-2-4-6-19/h7-13,15-17,19,32,37-38,43H,2-6,14H2,1H3,(H,35,39,40)(H,36,41,42).
What are the key properties of N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 641.73 g/mol, XLogP of 5.12, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137215952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).