2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid

C21H21N7O3 — CID 90004661

IUPAC2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)C(=O)O)c2n1
InChIInChI=1S/C21H21N7O3/c1-12(20(29)30)25-19-18-14(6-7-22-19)9-23-21(27-18)26-16-5-4-13(8-17(16)31-3)15-10-24-28(2)11-15/h4-12H,1-3H3,(H,22,25)(H,29,30)(H,23,26,27)
InChIKeyXQYLMKLUOQKUHN-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.06
Rot. Bonds7

About 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid

2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid (PubChem CID 90004661) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid
PubChem CID90004661
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)C(=O)O)c2n1
InChIInChI=1S/C21H21N7O3/c1-12(20(29)30)25-19-18-14(6-7-22-19)9-23-21(27-18)26-16-5-4-13(8-17(16)31-3)15-10-24-28(2)11-15/h4-12H,1-3H3,(H,22,25)(H,29,30)(H,23,26,27)
InChIKeyXQYLMKLUOQKUHN-UHFFFAOYSA-N
XLogP3.06
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid (CID 90004661) is 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)C(=O)O)c2n1.
What is the InChIKey of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid?
The InChIKey is XQYLMKLUOQKUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-12(20(29)30)25-19-18-14(6-7-22-19)9-23-21(27-18)26-16-5-4-13(8-17(16)31-3)15-10-24-28(2)11-15/h4-12H,1-3H3,(H,22,25)(H,29,30)(H,23,26,27).
What are the key properties of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid?
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid has a molecular weight of 419.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid is sourced from PubChem (CID 90004661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).