2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide

C29H34FN8O3+ — CID 123480939

IUPAC2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCCOc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(=O)NC)c3cc[nH]c3[nH+]1)N(C(=O)CN(C)C)CCC2
InChIInChI=1S/C29H33FN8O3/c1-5-41-23-14-17-8-7-13-38(24(39)16-37(3)4)22(17)15-21(23)34-29-35-26-18(11-12-32-26)27(36-29)33-20-10-6-9-19(30)25(20)28(40)31-2/h6,9-12,14-15H,5,7-8,13,16H2,1-4H3,(H,31,40)(H3,32,33,34,35,36)/p+1
InChIKeyDKYDSLCZORFIGK-UHFFFAOYSA-O
MW561.64 g/mol
LogP3.60
Rot. Bonds9

About 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide

2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide (PubChem CID 123480939) has the molecular formula C29H34FN8O3+ and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
PubChem CID123480939
Molecular FormulaC29H34FN8O3+
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCCOc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(=O)NC)c3cc[nH]c3[nH+]1)N(C(=O)CN(C)C)CCC2
InChIInChI=1S/C29H33FN8O3/c1-5-41-23-14-17-8-7-13-38(24(39)16-37(3)4)22(17)15-21(23)34-29-35-26-18(11-12-32-26)27(36-29)33-20-10-6-9-19(30)25(20)28(40)31-2/h6,9-12,14-15H,5,7-8,13,16H2,1-4H3,(H,31,40)(H3,32,33,34,35,36)/p+1
InChIKeyDKYDSLCZORFIGK-UHFFFAOYSA-O
XLogP3.60
TPSA128.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide with MolForge

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Related Compounds

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-[[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-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 59441750
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-[[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-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 78243742
2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 176892892
2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 59441814
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide
CID 143761131
2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 59441755
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide (CID 123480939) is 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide is CCOc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(=O)NC)c3cc[nH]c3[nH+]1)N(C(=O)CN(C)C)CCC2.
What is the InChIKey of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
The InChIKey is DKYDSLCZORFIGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33FN8O3/c1-5-41-23-14-17-8-7-13-38(24(39)16-37(3)4)22(17)15-21(23)34-29-35-26-18(11-12-32-26)27(36-29)33-20-10-6-9-19(30)25(20)28(40)31-2/h6,9-12,14-15H,5,7-8,13,16H2,1-4H3,(H,31,40)(H3,32,33,34,35,36)/p+1.
What are the key properties of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide has a molecular weight of 561.64 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 123480939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).