2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid

C15H13FN4O2S — CID 142540227

IUPAC2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid
SMILESCc1csc2c(C(=O)O)nc(N[C@@H](C)c3cncc(F)c3)nc12
InChIInChI=1S/C15H13FN4O2S/c1-7-6-23-13-11(7)19-15(20-12(13)14(21)22)18-8(2)9-3-10(16)5-17-4-9/h3-6,8H,1-2H3,(H,21,22)(H,18,19,20)/t8-/m0/s1
InChIKeyFQYLTMLKQSQZMC-QMMMGPOBSA-N
MW332.36 g/mol
LogP3.41
Rot. Bonds4

About 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid (PubChem CID 142540227) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid
PubChem CID142540227
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid
SMILESCc1csc2c(C(=O)O)nc(N[C@@H](C)c3cncc(F)c3)nc12
InChIInChI=1S/C15H13FN4O2S/c1-7-6-23-13-11(7)19-15(20-12(13)14(21)22)18-8(2)9-3-10(16)5-17-4-9/h3-6,8H,1-2H3,(H,21,22)(H,18,19,20)/t8-/m0/s1
InChIKeyFQYLTMLKQSQZMC-QMMMGPOBSA-N
XLogP3.41
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid (CID 142540227) is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid is Cc1csc2c(C(=O)O)nc(N[C@@H](C)c3cncc(F)c3)nc12.
What is the InChIKey of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid?
The InChIKey is FQYLTMLKQSQZMC-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-7-6-23-13-11(7)19-15(20-12(13)14(21)22)18-8(2)9-3-10(16)5-17-4-9/h3-6,8H,1-2H3,(H,21,22)(H,18,19,20)/t8-/m0/s1.
What are the key properties of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid?
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 142540227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).