4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid

C19H15N7O2S — CID 166035645

IUPAC4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O)c4)n3)n2)n1
InChIInChI=1S/C19H15N7O2S/c1-11-3-2-4-13(22-11)17-20-7-5-15(25-17)24-16-6-8-21-19(26-16)23-12-9-14(18(27)28)29-10-12/h2-10H,1H3,(H,27,28)(H2,20,21,23,24,25,26)
InChIKeyMWBWOHNXAAEQIO-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.88
Rot. Bonds6

About 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid

4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 166035645) has the molecular formula C19H15N7O2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid
PubChem CID166035645
Molecular FormulaC19H15N7O2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O)c4)n3)n2)n1
InChIInChI=1S/C19H15N7O2S/c1-11-3-2-4-13(22-11)17-20-7-5-15(25-17)24-16-6-8-21-19(26-16)23-12-9-14(18(27)28)29-10-12/h2-10H,1H3,(H,27,28)(H2,20,21,23,24,25,26)
InChIKeyMWBWOHNXAAEQIO-UHFFFAOYSA-N
XLogP3.88
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid (CID 166035645) is 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O)c4)n3)n2)n1.
What is the InChIKey of 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is MWBWOHNXAAEQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2S/c1-11-3-2-4-13(22-11)17-20-7-5-15(25-17)24-16-6-8-21-19(26-16)23-12-9-14(18(27)28)29-10-12/h2-10H,1H3,(H,27,28)(H2,20,21,23,24,25,26).
What are the key properties of 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 405.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 166035645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).