2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C25H28FN8O4S+ — CID 123951088

IUPAC2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C25H27FN8O4S/c1-38-20-14-15(33-10-12-34(13-11-33)39(2,36)37)6-7-18(20)30-25-31-23-16(8-9-28-23)24(32-25)29-19-5-3-4-17(26)21(19)22(27)35/h3-9,14H,10-13H2,1-2H3,(H2,27,35)(H3,28,29,30,31,32)/p+1
InChIKeyGXZGGDGIFIVTQZ-UHFFFAOYSA-O
MW555.62 g/mol
LogP2.19
Rot. Bonds8

About 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123951088) has the molecular formula C25H28FN8O4S+ and a molecular weight of 555.62 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
PubChem CID123951088
Molecular FormulaC25H28FN8O4S+
Molecular Weight555.62 g/mol
Exact Mass555.19
IUPAC Name2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C25H27FN8O4S/c1-38-20-14-15(33-10-12-34(13-11-33)39(2,36)37)6-7-18(20)30-25-31-23-16(8-9-28-23)24(32-25)29-19-5-3-4-17(26)21(19)22(27)35/h3-9,14H,10-13H2,1-2H3,(H2,27,35)(H3,28,29,30,31,32)/p+1
InChIKeyGXZGGDGIFIVTQZ-UHFFFAOYSA-O
XLogP2.19
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-methylbenzamide
CID 123429987
4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123531832
2-fluoro-6-[[2-[[5-methoxy-1-(2-pyrrolidin-1-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123362151
2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123348985
2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123784950
2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide
CID 123666462
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218616
2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123242724
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide
CID 123924017
2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 123696371
6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide
CID 123677321
2-fluoro-6-[[2-[2-methoxy-3-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218612

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123951088) is 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2[nH+]1.
What is the InChIKey of 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The InChIKey is GXZGGDGIFIVTQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27FN8O4S/c1-38-20-14-15(33-10-12-34(13-11-33)39(2,36)37)6-7-18(20)30-25-31-23-16(8-9-28-23)24(32-25)29-19-5-3-4-17(26)21(19)22(27)35/h3-9,14H,10-13H2,1-2H3,(H2,27,35)(H3,28,29,30,31,32)/p+1.
What are the key properties of 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 555.62 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123951088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).