5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine

C22H31N9O2 — CID 170338274

IUPAC5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine
SMILESCN(C)Cc1cnc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncnn34)CC2)nc1
InChIInChI=1S/C22H31N9O2/c1-29(2)14-16-12-23-21(24-13-16)27-17-3-5-18(6-4-17)33-22-28-20(30-7-9-32-10-8-30)11-19-25-15-26-31(19)22/h11-13,15,17-18H,3-10,14H2,1-2H3,(H,23,24,27)
InChIKeyLCXXPUGIIUAQRR-UHFFFAOYSA-N
MW453.55 g/mol
LogP1.61
Rot. Bonds7

About 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine

5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine (PubChem CID 170338274) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine
PubChem CID170338274
Molecular FormulaC22H31N9O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC Name5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine
SMILESCN(C)Cc1cnc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncnn34)CC2)nc1
InChIInChI=1S/C22H31N9O2/c1-29(2)14-16-12-23-21(24-13-16)27-17-3-5-18(6-4-17)33-22-28-20(30-7-9-32-10-8-30)11-19-25-15-26-31(19)22/h11-13,15,17-18H,3-10,14H2,1-2H3,(H,23,24,27)
InChIKeyLCXXPUGIIUAQRR-UHFFFAOYSA-N
XLogP1.61
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine?
The IUPAC name of 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine (CID 170338274) is 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine is CN(C)Cc1cnc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncnn34)CC2)nc1.
What is the InChIKey of 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine?
The InChIKey is LCXXPUGIIUAQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-29(2)14-16-12-23-21(24-13-16)27-17-3-5-18(6-4-17)33-22-28-20(30-7-9-32-10-8-30)11-19-25-15-26-31(19)22/h11-13,15,17-18H,3-10,14H2,1-2H3,(H,23,24,27).
What are the key properties of 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine?
5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine has a molecular weight of 453.55 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 170338274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).