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

C28H33FN8O2 — CID 25218612

IUPAC2-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
SMILESCOc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1C
InChIInChI=1S/C28H33FN8O2/c1-16(2)36-12-14-37(15-13-36)22-9-8-21(24(39-4)17(22)3)33-28-34-26-18(10-11-31-26)27(35-28)32-20-7-5-6-19(29)23(20)25(30)38/h5-11,16H,12-15H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35)
InChIKeyYUXBTAGZCSKZKV-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.53
Rot. Bonds8

About 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

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 (PubChem CID 25218612) has the molecular formula C28H33FN8O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID25218612
Molecular FormulaC28H33FN8O2
Molecular Weight532.62 g/mol
Exact Mass532.27
IUPAC Name2-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
SMILESCOc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1C
InChIInChI=1S/C28H33FN8O2/c1-16(2)36-12-14-37(15-13-36)22-9-8-21(24(39-4)17(22)3)33-28-34-26-18(10-11-31-26)27(35-28)32-20-7-5-6-19(29)23(20)25(30)38/h5-11,16H,12-15H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35)
InChIKeyYUXBTAGZCSKZKV-UHFFFAOYSA-N
XLogP4.53
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
CID 25113170
2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
CID 25182616
2-((2-((5-(2-(Dimethylamino)acetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
CID 25211574
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
CID 25211575
2-{[2-({5-[2-(dimethylamino)acetamido]-2-methoxyphenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25211676
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
CID 25218581
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
2-fluoro-6-{[2-({6-methoxy-1-[2-(piperidin-1-yl)acetyl]-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218591
2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1C.
What is the InChIKey of 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?
The InChIKey is YUXBTAGZCSKZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-16(2)36-12-14-37(15-13-36)22-9-8-21(24(39-4)17(22)3)33-28-34-26-18(10-11-31-26)27(35-28)32-20-7-5-6-19(29)23(20)25(30)38/h5-11,16H,12-15H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 532.62 g/mol, XLogP of 4.53, 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-3-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).