5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

C15H17N5O2S — CID 95188046

IUPAC5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(C[C@H](C)Nc2ncnc3sc(C(=O)O)c(C)c23)n[nH]1
InChIInChI=1S/C15H17N5O2S/c1-7(4-10-5-8(2)19-20-10)18-13-11-9(3)12(15(21)22)23-14(11)17-6-16-13/h5-7H,4H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18)/t7-/m0/s1
InChIKeyKDSFIIAMMNAQGT-ZETCQYMHSA-N
MW331.40 g/mol
LogP2.77
Rot. Bonds5

About 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 95188046) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID95188046
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(C[C@H](C)Nc2ncnc3sc(C(=O)O)c(C)c23)n[nH]1
InChIInChI=1S/C15H17N5O2S/c1-7(4-10-5-8(2)19-20-10)18-13-11-9(3)12(15(21)22)23-14(11)17-6-16-13/h5-7H,4H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18)/t7-/m0/s1
InChIKeyKDSFIIAMMNAQGT-ZETCQYMHSA-N
XLogP2.77
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 95188046) is 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1cc(C[C@H](C)Nc2ncnc3sc(C(=O)O)c(C)c23)n[nH]1.
What is the InChIKey of 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KDSFIIAMMNAQGT-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-7(4-10-5-8(2)19-20-10)18-13-11-9(3)12(15(21)22)23-14(11)17-6-16-13/h5-7H,4H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18)/t7-/m0/s1.
What are the key properties of 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 95188046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).