N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide

C22H25N7O3S — CID 73387068

IUPACN-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NS(=O)(=O)C(C)(C)C)c2n1
InChIInChI=1S/C22H25N7O3S/c1-22(2,3)33(30,31)28-20-19-15(8-9-23-20)11-24-21(27-19)26-17-7-6-14(10-18(17)32-5)16-12-25-29(4)13-16/h6-13H,1-5H3,(H,23,28)(H,24,26,27)
InChIKeyGMIXFYBXZRYDIJ-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.72
Rot. Bonds6

About N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide

N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide (PubChem CID 73387068) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide
PubChem CID73387068
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC NameN-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NS(=O)(=O)C(C)(C)C)c2n1
InChIInChI=1S/C22H25N7O3S/c1-22(2,3)33(30,31)28-20-19-15(8-9-23-20)11-24-21(27-19)26-17-7-6-14(10-18(17)32-5)16-12-25-29(4)13-16/h6-13H,1-5H3,(H,23,28)(H,24,26,27)
InChIKeyGMIXFYBXZRYDIJ-UHFFFAOYSA-N
XLogP3.72
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide (CID 73387068) is N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NS(=O)(=O)C(C)(C)C)c2n1.
What is the InChIKey of N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is GMIXFYBXZRYDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-22(2,3)33(30,31)28-20-19-15(8-9-23-20)11-24-21(27-19)26-17-7-6-14(10-18(17)32-5)16-12-25-29(4)13-16/h6-13H,1-5H3,(H,23,28)(H,24,26,27).
What are the key properties of N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide?
N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 467.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 73387068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).