2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

C19H16F3N5S — CID 56928854

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCCc1cc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1
InChIInChI=1S/C19H16F3N5S/c1-3-13-9-14-16(28-13)17(24-15-8-10(2)26-27-15)25-18(23-14)19(21,22)11-4-6-12(20)7-5-11/h4-9H,3H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyVKNMLQAKJOBCTJ-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.31
Rot. Bonds5

About 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 56928854) has the molecular formula C19H16F3N5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID56928854
Molecular FormulaC19H16F3N5S
Molecular Weight403.43 g/mol
Exact Mass403.11
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCCc1cc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1
InChIInChI=1S/C19H16F3N5S/c1-3-13-9-14-16(28-13)17(24-15-8-10(2)26-27-15)25-18(23-14)19(21,22)11-4-6-12(20)7-5-11/h4-9H,3H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyVKNMLQAKJOBCTJ-UHFFFAOYSA-N
XLogP5.31
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine (CID 56928854) is 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine is CCc1cc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is VKNMLQAKJOBCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5S/c1-3-13-9-14-16(28-13)17(24-15-8-10(2)26-27-15)25-18(23-14)19(21,22)11-4-6-12(20)7-5-11/h4-9H,3H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 403.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-6-ethyl-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56928854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).