12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine

C27H36N6O3S — CID 86342648

IUPAC12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
SMILESc1nn(C2CCOCC2)cc1Nc1nc(OC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C27H36N6O3S/c1-2-22-23(3-1)37-26-24(22)25(36-21-6-4-19(5-7-21)32-10-14-35-15-11-32)30-27(31-26)29-18-16-28-33(17-18)20-8-12-34-13-9-20/h16-17,19-21H,1-15H2,(H,29,30,31)
InChIKeyVZFXVJPMSIOESI-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.49
Rot. Bonds6

About 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine

12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine (PubChem CID 86342648) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine.

Molecular Properties

Compound Name12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
PubChem CID86342648
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC Name12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
SMILESc1nn(C2CCOCC2)cc1Nc1nc(OC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C27H36N6O3S/c1-2-22-23(3-1)37-26-24(22)25(36-21-6-4-19(5-7-21)32-10-14-35-15-11-32)30-27(31-26)29-18-16-28-33(17-18)20-8-12-34-13-9-20/h16-17,19-21H,1-15H2,(H,29,30,31)
InChIKeyVZFXVJPMSIOESI-UHFFFAOYSA-N
XLogP4.49
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?
The IUPAC name of 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine (CID 86342648) is 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine.
What is the SMILES notation for 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?
The canonical SMILES for 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine is c1nn(C2CCOCC2)cc1Nc1nc(OC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?
The InChIKey is VZFXVJPMSIOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-2-22-23(3-1)37-26-24(22)25(36-21-6-4-19(5-7-21)32-10-14-35-15-11-32)30-27(31-26)29-18-16-28-33(17-18)20-8-12-34-13-9-20/h16-17,19-21H,1-15H2,(H,29,30,31).
What are the key properties of 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?
12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine has a molecular weight of 524.69 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine is sourced from PubChem (CID 86342648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).