8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

C27H40N4O2 — CID 58484482

IUPAC8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(OC2CC3CCC(C2)N3CC2CC2)ncnc1OC1C[C@H]2CC[C@@H](C1)N2CC1CC1
InChIInChI=1S/C27H40N4O2/c1-17-26(32-24-10-20-6-7-21(11-24)30(20)14-18-2-3-18)28-16-29-27(17)33-25-12-22-8-9-23(13-25)31(22)15-19-4-5-19/h16,18-25H,2-15H2,1H3/t20-,21+,22?,23?,24?,25?
InChIKeyKGMBULWWQHCPHY-AJOLJBDISA-N
MW452.64 g/mol
LogP4.35
Rot. Bonds8

About 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 58484482) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID58484482
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(OC2CC3CCC(C2)N3CC2CC2)ncnc1OC1C[C@H]2CC[C@@H](C1)N2CC1CC1
InChIInChI=1S/C27H40N4O2/c1-17-26(32-24-10-20-6-7-21(11-24)30(20)14-18-2-3-18)28-16-29-27(17)33-25-12-22-8-9-23(13-25)31(22)15-19-4-5-19/h16,18-25H,2-15H2,1H3/t20-,21+,22?,23?,24?,25?
InChIKeyKGMBULWWQHCPHY-AJOLJBDISA-N
XLogP4.35
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

5-methyl-4,6-di(piperidin-4-yloxy)pyrimidine
CID 58484436
4-ethoxy-5-methyl-6-piperidin-4-yloxypyrimidine
CID 66327607
propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414734
(1R,5R)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 98110543
dicyclopropylmethyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414747
8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 58414551
4-chloro-5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidine
CID 86665163
(1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 54581627
6-(3-ethylcyclohexyl)oxy-N,5-dimethylpyrimidin-4-amine
CID 80876542
3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane
CID 66840212
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 58414894
CID 88897667
CID 88897667

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 58484482) is 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is Cc1c(OC2CC3CCC(C2)N3CC2CC2)ncnc1OC1C[C@H]2CC[C@@H](C1)N2CC1CC1.
What is the InChIKey of 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is KGMBULWWQHCPHY-AJOLJBDISA-N. The full InChI is InChI=1S/C27H40N4O2/c1-17-26(32-24-10-20-6-7-21(11-24)30(20)14-18-2-3-18)28-16-29-27(17)33-25-12-22-8-9-23(13-25)31(22)15-19-4-5-19/h16,18-25H,2-15H2,1H3/t20-,21+,22?,23?,24?,25?.
What are the key properties of 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 452.64 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-3-[6-[[(1R,5S)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58484482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).