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

C32H32FN9O3S — CID 137313898

IUPACN-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C32H32FN9O3S/c1-46(44,45)37-14-18-9-20(11-23(33)10-18)27-29-26(7-8-35-27)39-31(40-29)28-25-13-22(16-36-30(25)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,39,40)(H,36,41,42)
InChIKeyJHMDHROXMMVELV-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-c]pyridin-4-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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137313898) 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-c]pyridin-4-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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID137313898
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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C32H32FN9O3S/c1-46(44,45)37-14-18-9-20(11-23(33)10-18)27-29-26(7-8-35-27)39-31(40-29)28-25-13-22(16-36-30(25)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,39,40)(H,36,41,42)
InChIKeyJHMDHROXMMVELV-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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

CID 136213660
CID 136213660
CID 136213594
CID 136213594
CID 136213596
CID 136213596
CID 136132591
CID 136132591
CID 139418181
CID 139418181
CID 136064503
CID 136064503
CID 136132594
CID 136132594
CID 136213593
CID 136213593
CID 136213595
CID 136213595
CID 136213598
CID 136213598
CID 136213599
CID 136213599
CID 136213647
CID 136213647

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-c]pyridin-4-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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137313898) is N-[[3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-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-c]pyridin-4-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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is JHMDHROXMMVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O3S/c1-46(44,45)37-14-18-9-20(11-23(33)10-18)27-29-26(7-8-35-27)39-31(40-29)28-25-13-22(16-36-30(25)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,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-c]pyridin-4-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-c]pyridin-4-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-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137313898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).