(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H30FN7O4 — CID 58415033

IUPAC(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1(C)CC1
InChIInChI=1S/C25H30FN7O4/c1-15-22(32-21-4-3-16(7-20(21)26)29-13-28-12-27)30-14-31-23(15)36-19-8-17-10-35-11-18(9-19)33(17)24(34)37-25(2)5-6-25/h3-4,7,12-14,17-19H,5-6,8-11H2,1-2H3,(H2,27,28,29)(H,30,31,32)
InChIKeyJPNYLUPRJTUBOT-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.61
Rot. Bonds7

About (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 58415033) has the molecular formula C25H30FN7O4 and a molecular weight of 511.56 g/mol. Its IUPAC name is (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID58415033
Molecular FormulaC25H30FN7O4
Molecular Weight511.56 g/mol
Exact Mass511.23
IUPAC Name(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1(C)CC1
InChIInChI=1S/C25H30FN7O4/c1-15-22(32-21-4-3-16(7-20(21)26)29-13-28-12-27)30-14-31-23(15)36-19-8-17-10-35-11-18(9-19)33(17)24(34)37-25(2)5-6-25/h3-4,7,12-14,17-19H,5-6,8-11H2,1-2H3,(H2,27,28,29)(H,30,31,32)
InChIKeyJPNYLUPRJTUBOT-UHFFFAOYSA-N
XLogP3.61
TPSA136.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

(1-methylcyclobutyl) 7-[6-[2-fluoro-4-(1,2,4-triazol-1-yl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414598
N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane
CID 159532157
(2,2-difluorocyclopropyl)methyl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414612
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414867
(1-methylcyclopropyl) 9-[6-(2-fluoro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567472
N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide
CID 163773859
(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414589
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602
3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane
CID 159658434
(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58415106
2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 157308426
tert-butyl 7-[6-(2-chloro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122194338

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 58415033) is (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is JPNYLUPRJTUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4/c1-15-22(32-21-4-3-16(7-20(21)26)29-13-28-12-27)30-14-31-23(15)36-19-8-17-10-35-11-18(9-19)33(17)24(34)37-25(2)5-6-25/h3-4,7,12-14,17-19H,5-6,8-11H2,1-2H3,(H2,27,28,29)(H,30,31,32).
What are the key properties of (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 58415033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).