4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

C30H41N7OS — CID 53378435

IUPAC4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCSc1ncccc1CNc1ncc(C#N)c(NCC23CCC(NCC45CCC(O)(CC4)CC5)(CC2)CC3)n1
InChIInChI=1S/C30H41N7OS/c1-39-25-22(3-2-16-32-25)18-33-26-34-19-23(17-31)24(37-26)35-20-27-4-10-29(11-5-27,12-6-27)36-21-28-7-13-30(38,14-8-28)15-9-28/h2-3,16,19,36,38H,4-15,18,20-21H2,1H3,(H2,33,34,35,37)
InChIKeyARXNNARJDURPMG-UHFFFAOYSA-N
MW547.77 g/mol
LogP5.26
Rot. Bonds10

About 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 53378435) has the molecular formula C30H41N7OS and a molecular weight of 547.77 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID53378435
Molecular FormulaC30H41N7OS
Molecular Weight547.77 g/mol
Exact Mass547.31
IUPAC Name4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCSc1ncccc1CNc1ncc(C#N)c(NCC23CCC(NCC45CCC(O)(CC4)CC5)(CC2)CC3)n1
InChIInChI=1S/C30H41N7OS/c1-39-25-22(3-2-16-32-25)18-33-26-34-19-23(17-31)24(37-26)35-20-27-4-10-29(11-5-27,12-6-27)36-21-28-7-13-30(38,14-8-28)15-9-28/h2-3,16,19,36,38H,4-15,18,20-21H2,1H3,(H2,33,34,35,37)
InChIKeyARXNNARJDURPMG-UHFFFAOYSA-N
XLogP5.26
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 53378435) is 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is CSc1ncccc1CNc1ncc(C#N)c(NCC23CCC(NCC45CCC(O)(CC4)CC5)(CC2)CC3)n1.
What is the InChIKey of 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ARXNNARJDURPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7OS/c1-39-25-22(3-2-16-32-25)18-33-26-34-19-23(17-31)24(37-26)35-20-27-4-10-29(11-5-27,12-6-27)36-21-28-7-13-30(38,14-8-28)15-9-28/h2-3,16,19,36,38H,4-15,18,20-21H2,1H3,(H2,33,34,35,37).
What are the key properties of 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 547.77 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 53378435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).