1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid

C17H15N3O2S — CID 90185750

IUPAC1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2cc3c(NC4(C(=O)O)CC4)ncnc3s2)cc1
InChIInChI=1S/C17H15N3O2S/c1-10-2-4-11(5-3-10)13-8-12-14(18-9-19-15(12)23-13)20-17(6-7-17)16(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyCOBINKGNAMUWQS-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.70
Rot. Bonds4

About 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid

1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid (PubChem CID 90185750) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid
PubChem CID90185750
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2cc3c(NC4(C(=O)O)CC4)ncnc3s2)cc1
InChIInChI=1S/C17H15N3O2S/c1-10-2-4-11(5-3-10)13-8-12-14(18-9-19-15(12)23-13)20-17(6-7-17)16(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyCOBINKGNAMUWQS-UHFFFAOYSA-N
XLogP3.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid (CID 90185750) is 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid is Cc1ccc(-c2cc3c(NC4(C(=O)O)CC4)ncnc3s2)cc1.
What is the InChIKey of 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is COBINKGNAMUWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-2-4-11(5-3-10)13-8-12-14(18-9-19-15(12)23-13)20-17(6-7-17)16(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90185750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).