(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C24H29FN4O3 — CID 58415106

IUPAC(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1ccc(Nc2ncnc(OCC3CC4CCC3N4C(=O)OC3(C)CC3)c2C)c(F)c1
InChIInChI=1S/C24H29FN4O3/c1-14-4-6-19(18(25)10-14)28-21-15(2)22(27-13-26-21)31-12-16-11-17-5-7-20(16)29(17)23(30)32-24(3)8-9-24/h4,6,10,13,16-17,20H,5,7-9,11-12H2,1-3H3,(H,26,27,28)
InChIKeyPINQLYGCMWKPKW-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.90
Rot. Bonds6

About (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 58415106) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID58415106
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1ccc(Nc2ncnc(OCC3CC4CCC3N4C(=O)OC3(C)CC3)c2C)c(F)c1
InChIInChI=1S/C24H29FN4O3/c1-14-4-6-19(18(25)10-14)28-21-15(2)22(27-13-26-21)31-12-16-11-17-5-7-20(16)29(17)23(30)32-24(3)8-9-24/h4,6,10,13,16-17,20H,5,7-9,11-12H2,1-3H3,(H,26,27,28)
InChIKeyPINQLYGCMWKPKW-UHFFFAOYSA-N
XLogP4.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414589
(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 88567500
(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58414696
(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
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602
(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338144
(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
(1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58415102
(1-methylcyclopropyl) 3-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88567399
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 58415106) is (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is Cc1ccc(Nc2ncnc(OCC3CC4CCC3N4C(=O)OC3(C)CC3)c2C)c(F)c1.
What is the InChIKey of (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is PINQLYGCMWKPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-14-4-6-19(18(25)10-14)28-21-15(2)22(27-13-26-21)31-12-16-11-17-5-7-20(16)29(17)23(30)32-24(3)8-9-24/h4,6,10,13,16-17,20H,5,7-9,11-12H2,1-3H3,(H,26,27,28).
What are the key properties of (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 58415106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).