N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide

C54H63F4IN14O4S2 — CID 159381555

IUPACN-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCNCC4)ccc32)c1F.I
InChIInChI=1S/C28H33F2N7O2S.C26H29F2N7O2S.HI/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20;1-3-12-38(36,37)33-21-5-4-20(27)26(24(21)28)35-15-19(17-13-30-16-31-14-17)25-22(35)6-7-23(32-25)34(2)18-8-10-29-11-9-18;/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3;4-7,13-16,18,29,33H,3,8-12H2,1-2H3;1H
InChIKeyJISLBQXRTXERFQ-UHFFFAOYSA-N
MW1239.22 g/mol
LogP9.55
Rot. Bonds17

About N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide

N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide (PubChem CID 159381555) has the molecular formula C54H63F4IN14O4S2 and a molecular weight of 1239.22 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide
PubChem CID159381555
Molecular FormulaC54H63F4IN14O4S2
Molecular Weight1239.22 g/mol
Exact Mass1238.36
IUPAC NameN-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCNCC4)ccc32)c1F.I
InChIInChI=1S/C28H33F2N7O2S.C26H29F2N7O2S.HI/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20;1-3-12-38(36,37)33-21-5-4-20(27)26(24(21)28)35-15-19(17-13-30-16-31-14-17)25-22(35)6-7-23(32-25)34(2)18-8-10-29-11-9-18;/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3;4-7,13-16,18,29,33H,3,8-12H2,1-2H3;1H
InChIKeyJISLBQXRTXERFQ-UHFFFAOYSA-N
XLogP9.55
TPSA201.29 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.22
LogP ≤ 59.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide?
The IUPAC name of N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide (CID 159381555) is N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCNCC4)ccc32)c1F.I.
What is the InChIKey of N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide?
The InChIKey is JISLBQXRTXERFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2S.C26H29F2N7O2S.HI/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20;1-3-12-38(36,37)33-21-5-4-20(27)26(24(21)28)35-15-19(17-13-30-16-31-14-17)25-22(35)6-7-23(32-25)34(2)18-8-10-29-11-9-18;/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3;4-7,13-16,18,29,33H,3,8-12H2,1-2H3;1H.
What are the key properties of N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide?
N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide has a molecular weight of 1239.22 g/mol, XLogP of 9.55, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide is sourced from PubChem (CID 159381555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).