methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate

C18H17FN6O3 — CID 163906672

IUPACmethyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1ccc2c1NC(c1c[nH]c3ncc(F)cc13)N=C2
InChIInChI=1S/C18H17FN6O3/c1-28-15(27)8-20-14(26)9-25-3-2-10-5-21-17(24-18(10)25)13-7-23-16-12(13)4-11(19)6-22-16/h2-7,17,24H,8-9H2,1H3,(H,20,26)(H,22,23)
InChIKeyNVICAOVHLNQMQM-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate

methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate (PubChem CID 163906672) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate
PubChem CID163906672
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Namemethyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1ccc2c1NC(c1c[nH]c3ncc(F)cc13)N=C2
InChIInChI=1S/C18H17FN6O3/c1-28-15(27)8-20-14(26)9-25-3-2-10-5-21-17(24-18(10)25)13-7-23-16-12(13)4-11(19)6-22-16/h2-7,17,24H,8-9H2,1H3,(H,20,26)(H,22,23)
InChIKeyNVICAOVHLNQMQM-UHFFFAOYSA-N
XLogP1.34
TPSA113.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate with MolForge

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Related Compounds

VX 509
CID 59422203
2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
CID 135962835
2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 10070588
2-(6-Methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 44379037
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-fluorophenylamino)acetamide
CID 51000930
2-(Dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone
CID 58394694
N-[2-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethyl]acetamide
CID 58395158
methyl N-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
CID 58395193
methyl N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
CID 60166491
methyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
CID 60170858
methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58177242
methyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58177387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate (CID 163906672) is methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate is COC(=O)CNC(=O)Cn1ccc2c1NC(c1c[nH]c3ncc(F)cc13)N=C2.
What is the InChIKey of methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?
The InChIKey is NVICAOVHLNQMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c1-28-15(27)8-20-14(26)9-25-3-2-10-5-21-17(24-18(10)25)13-7-23-16-12(13)4-11(19)6-22-16/h2-7,17,24H,8-9H2,1H3,(H,20,26)(H,22,23).
What are the key properties of methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?
methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate has a molecular weight of 384.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate is sourced from PubChem (CID 163906672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).