N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine

C21H19FN4S — CID 4834425

IUPACN-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3cccnc3)nc(NC(C)c3ccc(F)cc3)c2c1C
InChIInChI=1S/C21H19FN4S/c1-12-14(3)27-21-18(12)20(24-13(2)15-6-8-17(22)9-7-15)25-19(26-21)16-5-4-10-23-11-16/h4-11,13H,1-3H3,(H,24,25,26)
InChIKeyXHQBVJXNXSXBSN-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.68
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine

N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 4834425) has the molecular formula C21H19FN4S and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID4834425
Molecular FormulaC21H19FN4S
Molecular Weight378.48 g/mol
Exact Mass378.13
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3cccnc3)nc(NC(C)c3ccc(F)cc3)c2c1C
InChIInChI=1S/C21H19FN4S/c1-12-14(3)27-21-18(12)20(24-13(2)15-6-8-17(22)9-7-15)25-19(26-21)16-5-4-10-23-11-16/h4-11,13H,1-3H3,(H,24,25,26)
InChIKeyXHQBVJXNXSXBSN-UHFFFAOYSA-N
XLogP5.68
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine (CID 4834425) is N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-c3cccnc3)nc(NC(C)c3ccc(F)cc3)c2c1C.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XHQBVJXNXSXBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4S/c1-12-14(3)27-21-18(12)20(24-13(2)15-6-8-17(22)9-7-15)25-19(26-21)16-5-4-10-23-11-16/h4-11,13H,1-3H3,(H,24,25,26).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 378.48 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4834425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).