N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine

C19H24F3N7O2S — CID 175657884

IUPACN-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine
SMILESCOCCNc1nc(C2CN(Cc3ncc(C)s3)CCO2)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C19H24F3N7O2S/c1-12-7-24-14(32-12)9-28-4-6-31-13(8-28)16-26-17(23-3-5-30-2)15-18(27-16)29(11-25-15)10-19(20,21)22/h7,11,13H,3-6,8-10H2,1-2H3,(H,23,26,27)
InChIKeyIXSJKDWUFSMBFX-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.79
Rot. Bonds8

About N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine

N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine (PubChem CID 175657884) has the molecular formula C19H24F3N7O2S and a molecular weight of 471.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine
PubChem CID175657884
Molecular FormulaC19H24F3N7O2S
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC NameN-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine
SMILESCOCCNc1nc(C2CN(Cc3ncc(C)s3)CCO2)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C19H24F3N7O2S/c1-12-7-24-14(32-12)9-28-4-6-31-13(8-28)16-26-17(23-3-5-30-2)15-18(27-16)29(11-25-15)10-19(20,21)22/h7,11,13H,3-6,8-10H2,1-2H3,(H,23,26,27)
InChIKeyIXSJKDWUFSMBFX-UHFFFAOYSA-N
XLogP2.79
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
The IUPAC name of N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine (CID 175657884) is N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
The canonical SMILES for N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine is COCCNc1nc(C2CN(Cc3ncc(C)s3)CCO2)nc2c1ncn2CC(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
The InChIKey is IXSJKDWUFSMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O2S/c1-12-7-24-14(32-12)9-28-4-6-31-13(8-28)16-26-17(23-3-5-30-2)15-18(27-16)29(11-25-15)10-19(20,21)22/h7,11,13H,3-6,8-10H2,1-2H3,(H,23,26,27).
What are the key properties of N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine has a molecular weight of 471.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine is sourced from PubChem (CID 175657884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).