N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine

C20H20N4OS2 — CID 4855106

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3cccnc3)nc(NCCSCc3ccco3)c2c1C
InChIInChI=1S/C20H20N4OS2/c1-13-14(2)27-20-17(13)19(22-8-10-26-12-16-6-4-9-25-16)23-18(24-20)15-5-3-7-21-11-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,23,24)
InChIKeyDUTLPXXFFAPKOC-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.31
Rot. Bonds7

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 4855106) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID4855106
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3cccnc3)nc(NCCSCc3ccco3)c2c1C
InChIInChI=1S/C20H20N4OS2/c1-13-14(2)27-20-17(13)19(22-8-10-26-12-16-6-4-9-25-16)23-18(24-20)15-5-3-7-21-11-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,23,24)
InChIKeyDUTLPXXFFAPKOC-UHFFFAOYSA-N
XLogP5.31
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.31
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-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine (CID 4855106) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-c3cccnc3)nc(NCCSCc3ccco3)c2c1C.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DUTLPXXFFAPKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13-14(2)27-20-17(13)19(22-8-10-26-12-16-6-4-9-25-16)23-18(24-20)15-5-3-7-21-11-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 396.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4855106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).