[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C30H34FN7O6 — CID 86709975

IUPAC[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc(NC2CN(CCF)C2)ccc1Nc1nc(Oc2cccc([N+](=O)[O-])c2)c2ccn(COC(=O)C(C)(C)C)c2n1
InChIInChI=1S/C30H34FN7O6/c1-30(2,3)28(39)43-18-37-12-10-23-26(37)34-29(35-27(23)44-22-7-5-6-21(15-22)38(40)41)33-24-9-8-19(14-25(24)42-4)32-20-16-36(17-20)13-11-31/h5-10,12,14-15,20,32H,11,13,16-18H2,1-4H3,(H,33,34,35)
InChIKeyXGXIIXAFFBIPRT-UHFFFAOYSA-N
MW607.64 g/mol
LogP5.50
Rot. Bonds12

About [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 86709975) has the molecular formula C30H34FN7O6 and a molecular weight of 607.64 g/mol. Its IUPAC name is [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID86709975
Molecular FormulaC30H34FN7O6
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC Name[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc(NC2CN(CCF)C2)ccc1Nc1nc(Oc2cccc([N+](=O)[O-])c2)c2ccn(COC(=O)C(C)(C)C)c2n1
InChIInChI=1S/C30H34FN7O6/c1-30(2,3)28(39)43-18-37-12-10-23-26(37)34-29(35-27(23)44-22-7-5-6-21(15-22)38(40)41)33-24-9-8-19(14-25(24)42-4)32-20-16-36(17-20)13-11-31/h5-10,12,14-15,20,32H,11,13,16-18H2,1-4H3,(H,33,34,35)
InChIKeyXGXIIXAFFBIPRT-UHFFFAOYSA-N
XLogP5.50
TPSA145.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 86709974
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 118067193
[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane
CID 159261331
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 58407962
4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine
CID 118067194
bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;methyl-oxo-sulfanylphosphanium
CID 158525351
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879726
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 27028101
5-chloro-N-ethyl-4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80871947

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 86709975) is [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is COc1cc(NC2CN(CCF)C2)ccc1Nc1nc(Oc2cccc([N+](=O)[O-])c2)c2ccn(COC(=O)C(C)(C)C)c2n1.
What is the InChIKey of [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XGXIIXAFFBIPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O6/c1-30(2,3)28(39)43-18-37-12-10-23-26(37)34-29(35-27(23)44-22-7-5-6-21(15-22)38(40)41)33-24-9-8-19(14-25(24)42-4)32-20-16-36(17-20)13-11-31/h5-10,12,14-15,20,32H,11,13,16-18H2,1-4H3,(H,33,34,35).
What are the key properties of [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 607.64 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 86709975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).