5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C27H31FN8O2 — CID 25218614

IUPAC5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C27H31FN8O2/c1-16(2)35-10-12-36(13-11-35)18-5-7-22(23(15-18)38-3)32-27-33-25-19(8-9-30-25)26(34-27)31-21-6-4-17(28)14-20(21)24(29)37/h4-9,14-16H,10-13H2,1-3H3,(H2,29,37)(H3,30,31,32,33,34)
InChIKeyIBROMPXLFSIBRF-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.22
Rot. Bonds8

About 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218614) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID25218614
Molecular FormulaC27H31FN8O2
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC Name5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C27H31FN8O2/c1-16(2)35-10-12-36(13-11-35)18-5-7-22(23(15-18)38-3)32-27-33-25-19(8-9-30-25)26(34-27)31-21-6-4-17(28)14-20(21)24(29)37/h4-9,14-16H,10-13H2,1-3H3,(H2,29,37)(H3,30,31,32,33,34)
InChIKeyIBROMPXLFSIBRF-UHFFFAOYSA-N
XLogP4.22
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide with MolForge

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2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
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2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
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2-((2-((5-(2-(Dimethylamino)acetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
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2-[(2-{[1-(N,N-dimethylglycyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluorobenzamide
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2-{[2-({5-[2-(dimethylamino)acetamido]-2-methoxyphenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
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2-fluoro-6-{[2-({5-methoxy-1-[2-(pyrrolidin-1-yl)acetyl]-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218580
2-{[2-({1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
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2-{[2-({1-[2-(dimethylamino)acetyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218590

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218614) is 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1.
What is the InChIKey of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is IBROMPXLFSIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-16(2)35-10-12-36(13-11-35)18-5-7-22(23(15-18)38-3)32-27-33-25-19(8-9-30-25)26(34-27)31-21-6-4-17(28)14-20(21)24(29)37/h4-9,14-16H,10-13H2,1-3H3,(H2,29,37)(H3,30,31,32,33,34).
What are the key properties of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 518.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).