N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C19H30N4OS2 — CID 133275941

IUPACN-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCCSC(C)(C)C)c2c1C
InChIInChI=1S/C19H30N4OS2/c1-13-14(2)26-18-16(13)17(20-6-11-25-19(3,4)5)21-15(22-18)12-23-7-9-24-10-8-23/h6-12H2,1-5H3,(H,20,21,22)
InChIKeyIRCCCKGVMJWJBM-UHFFFAOYSA-N
MW394.61 g/mol
LogP4.08
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133275941) has the molecular formula C19H30N4OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID133275941
Molecular FormulaC19H30N4OS2
Molecular Weight394.61 g/mol
Exact Mass394.19
IUPAC NameN-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCCSC(C)(C)C)c2c1C
InChIInChI=1S/C19H30N4OS2/c1-13-14(2)26-18-16(13)17(20-6-11-25-19(3,4)5)21-15(22-18)12-23-7-9-24-10-8-23/h6-12H2,1-5H3,(H,20,21,22)
InChIKeyIRCCCKGVMJWJBM-UHFFFAOYSA-N
XLogP4.08
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 133275941) is N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCOCC3)nc(NCCSC(C)(C)C)c2c1C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IRCCCKGVMJWJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS2/c1-13-14(2)26-18-16(13)17(20-6-11-25-19(3,4)5)21-15(22-18)12-23-7-9-24-10-8-23/h6-12H2,1-5H3,(H,20,21,22).
What are the key properties of N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 394.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133275941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).