2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

C26H35N3O4S — CID 54677047

IUPAC2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H35N3O4S/c1-15(2)26(8-7-17-12-28-24(27)29-13-17)11-20(31)22(23(32)33-26)34-21-9-16(3)18(14-30)10-19(21)25(4,5)6/h9-10,12-13,15,30-31H,7-8,11,14H2,1-6H3,(H2,27,28,29)
InChIKeyFHLRUGUMOBWMBN-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.99
Rot. Bonds7

About 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54677047) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
PubChem CID54677047
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H35N3O4S/c1-15(2)26(8-7-17-12-28-24(27)29-13-17)11-20(31)22(23(32)33-26)34-21-9-16(3)18(14-30)10-19(21)25(4,5)6/h9-10,12-13,15,30-31H,7-8,11,14H2,1-6H3,(H2,27,28,29)
InChIKeyFHLRUGUMOBWMBN-UHFFFAOYSA-N
XLogP4.99
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (CID 54677047) is 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is FHLRUGUMOBWMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-15(2)26(8-7-17-12-28-24(27)29-13-17)11-20(31)22(23(32)33-26)34-21-9-16(3)18(14-30)10-19(21)25(4,5)6/h9-10,12-13,15,30-31H,7-8,11,14H2,1-6H3,(H2,27,28,29).
What are the key properties of 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 485.65 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54677047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).