(1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H31FN4O5S — CID 58415129

IUPAC(1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC1(C)CC1
InChIInChI=1S/C26H31FN4O5S/c1-15-23(30-22-8-7-20(13-21(22)27)37(33,34)19-5-6-19)28-14-29-24(15)35-18-11-16-3-4-17(12-18)31(16)25(32)36-26(2)9-10-26/h7-8,13-14,16-19H,3-6,9-12H2,1-2H3,(H,28,29,30)
InChIKeyGNRUMMDLSYHZEY-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.67
Rot. Bonds7

About (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

(1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58415129) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58415129
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Name(1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC1(C)CC1
InChIInChI=1S/C26H31FN4O5S/c1-15-23(30-22-8-7-20(13-21(22)27)37(33,34)19-5-6-19)28-14-29-24(15)35-18-11-16-3-4-17(12-18)31(16)25(32)36-26(2)9-10-26/h7-8,13-14,16-19H,3-6,9-12H2,1-2H3,(H,28,29,30)
InChIKeyGNRUMMDLSYHZEY-UHFFFAOYSA-N
XLogP4.67
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58415129) is (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GNRUMMDLSYHZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-15-23(30-22-8-7-20(13-21(22)27)37(33,34)19-5-6-19)28-14-29-24(15)35-18-11-16-3-4-17(12-18)31(16)25(32)36-26(2)9-10-26/h7-8,13-14,16-19H,3-6,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
(1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58415129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).