2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C37H42FN9O6S2 — CID 59442135

IUPAC2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C37H42FN9O6S2/c1-24-7-10-27(11-8-24)55(51,52)47-18-15-28-35(40-31-6-4-5-29(38)33(31)34(39)48)42-37(43-36(28)47)41-30-12-9-26(23-32(30)53-2)44-16-13-25(14-17-44)45-19-21-46(22-20-45)54(3,49)50/h4-12,15,18,23,25H,13-14,16-17,19-22H2,1-3H3,(H2,39,48)(H2,40,41,42,43)
InChIKeyPSDXVOLIVPPHEB-UHFFFAOYSA-N
MW791.93 g/mol
LogP4.26
Rot. Bonds11

About 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 59442135) has the molecular formula C37H42FN9O6S2 and a molecular weight of 791.93 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID59442135
Molecular FormulaC37H42FN9O6S2
Molecular Weight791.93 g/mol
Exact Mass791.27
IUPAC Name2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C37H42FN9O6S2/c1-24-7-10-27(11-8-24)55(51,52)47-18-15-28-35(40-31-6-4-5-29(38)33(31)34(39)48)42-37(43-36(28)47)41-30-12-9-26(23-32(30)53-2)44-16-13-25(14-17-44)45-19-21-46(22-20-45)54(3,49)50/h4-12,15,18,23,25H,13-14,16-17,19-22H2,1-3H3,(H2,39,48)(H2,40,41,42,43)
InChIKeyPSDXVOLIVPPHEB-UHFFFAOYSA-N
XLogP4.26
TPSA185.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.93
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 59442135) is 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.
What is the InChIKey of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is PSDXVOLIVPPHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN9O6S2/c1-24-7-10-27(11-8-24)55(51,52)47-18-15-28-35(40-31-6-4-5-29(38)33(31)34(39)48)42-37(43-36(28)47)41-30-12-9-26(23-32(30)53-2)44-16-13-25(14-17-44)45-19-21-46(22-20-45)54(3,49)50/h4-12,15,18,23,25H,13-14,16-17,19-22H2,1-3H3,(H2,39,48)(H2,40,41,42,43).
What are the key properties of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 791.93 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 59442135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).