5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine

C25H26N6 — CID 159936040

IUPAC5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2cccnc2)nc(-c2c[nH]c3ncncc23)n1
InChIInChI=1S/C25H26N6/c1-15-16-4-6-17(7-5-16)20(15)9-19-10-23(18-3-2-8-26-11-18)31-25(30-19)22-13-28-24-21(22)12-27-14-29-24/h2-3,8,10-17,20H,4-7,9H2,1H3,(H,27,28,29)/t15-,16?,17?,20+/m1/s1
InChIKeyXSTHOINCYQLREL-ILCXRZRJSA-N
MW410.53 g/mol
LogP5.09
Rot. Bonds4

About 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine

5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 159936040) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID159936040
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2cccnc2)nc(-c2c[nH]c3ncncc23)n1
InChIInChI=1S/C25H26N6/c1-15-16-4-6-17(7-5-16)20(15)9-19-10-23(18-3-2-8-26-11-18)31-25(30-19)22-13-28-24-21(22)12-27-14-29-24/h2-3,8,10-17,20H,4-7,9H2,1H3,(H,27,28,29)/t15-,16?,17?,20+/m1/s1
InChIKeyXSTHOINCYQLREL-ILCXRZRJSA-N
XLogP5.09
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 159936038
5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine
CID 162107145
(2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 154031306
5-methyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 170012021
N-methyl-1-(6-pyridin-3-ylpyrimidin-4-yl)methanamine
CID 83847968
4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 129206992
(6-pyridin-3-ylpyrimidin-4-yl)methanamine
CID 82405865
2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine
CID 157189486
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine
CID 158151599
(2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid
CID 138747718
4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25164369
N-benzyl-6-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
CID 11581661

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 159936040) is 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine is C[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2cccnc2)nc(-c2c[nH]c3ncncc23)n1.
What is the InChIKey of 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is XSTHOINCYQLREL-ILCXRZRJSA-N. The full InChI is InChI=1S/C25H26N6/c1-15-16-4-6-17(7-5-16)20(15)9-19-10-23(18-3-2-8-26-11-18)31-25(30-19)22-13-28-24-21(22)12-27-14-29-24/h2-3,8,10-17,20H,4-7,9H2,1H3,(H,27,28,29)/t15-,16?,17?,20+/m1/s1.
What are the key properties of 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?
5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 410.53 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-pyridin-3-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).