3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile

C27H30N4O2 — CID 169316273

IUPAC3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30N4O2/c28-14-20-8-21(30-26-29-15-23-24(31-26)3-1-2-4-25(23)32)10-22(9-20)33-16-27-11-17-5-18(12-27)7-19(6-17)13-27/h8-10,15,17-19H,1-7,11-13,16H2,(H,29,30,31)
InChIKeyASUZWHXLWUGWCM-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.60
Rot. Bonds5

About 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile

3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 169316273) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID169316273
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30N4O2/c28-14-20-8-21(30-26-29-15-23-24(31-26)3-1-2-4-25(23)32)10-22(9-20)33-16-27-11-17-5-18(12-27)7-19(6-17)13-27/h8-10,15,17-19H,1-7,11-13,16H2,(H,29,30,31)
InChIKeyASUZWHXLWUGWCM-UHFFFAOYSA-N
XLogP5.60
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 169316273) is 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is ASUZWHXLWUGWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c28-14-20-8-21(30-26-29-15-23-24(31-26)3-1-2-4-25(23)32)10-22(9-20)33-16-27-11-17-5-18(12-27)7-19(6-17)13-27/h8-10,15,17-19H,1-7,11-13,16H2,(H,29,30,31).
What are the key properties of 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 442.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 169316273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).