2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C27H29FN8O3 — CID 25218577

IUPAC2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCCN(C)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIInChI=1S/C27H29FN8O3/c1-4-35(2)14-22(37)36-11-9-15-12-21(39-3)19(13-20(15)36)32-27-33-25-16(8-10-30-25)26(34-27)31-18-7-5-6-17(28)23(18)24(29)38/h5-8,10,12-13H,4,9,11,14H2,1-3H3,(H2,29,38)(H3,30,31,32,33,34)
InChIKeyBYCKMIYPESNKTL-UHFFFAOYSA-N
MW532.58 g/mol
LogP3.53
Rot. Bonds9

About 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218577) has the molecular formula C27H29FN8O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID25218577
Molecular FormulaC27H29FN8O3
Molecular Weight532.58 g/mol
Exact Mass532.23
IUPAC Name2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCCN(C)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIInChI=1S/C27H29FN8O3/c1-4-35(2)14-22(37)36-11-9-15-12-21(39-3)19(13-20(15)36)32-27-33-25-16(8-10-30-25)26(34-27)31-18-7-5-6-17(28)23(18)24(29)38/h5-8,10,12-13H,4,9,11,14H2,1-3H3,(H2,29,38)(H3,30,31,32,33,34)
InChIKeyBYCKMIYPESNKTL-UHFFFAOYSA-N
XLogP3.53
TPSA141.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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Related Compounds

C.I. Pigment Yellow 115
CID 25113171
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
3-[(2-{[1-(N,N-Dimethylglycyl)-6-Methoxy-4,4-Dimethyl-1,2,3,4-Tetrahydroquinolin-7-Yl]amino}-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]thiophene-2-Carboxamide
CID 25210972
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218577) is 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is CCN(C)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21.
What is the InChIKey of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is BYCKMIYPESNKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O3/c1-4-35(2)14-22(37)36-11-9-15-12-21(39-3)19(13-20(15)36)32-27-33-25-16(8-10-30-25)26(34-27)31-18-7-5-6-17(28)23(18)24(29)38/h5-8,10,12-13H,4,9,11,14H2,1-3H3,(H2,29,38)(H3,30,31,32,33,34).
What are the key properties of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 532.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).