4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C21H20N8O2 — CID 171818573

IUPAC4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cnn(C)c3)ncc2C(N)=O)cccc1-c1cccnc1
InChIInChI=1S/C21H20N8O2/c1-29-12-14(10-25-29)26-21-24-11-16(19(22)30)20(28-21)27-17-7-3-6-15(18(17)31-2)13-5-4-8-23-9-13/h3-12H,1-2H3,(H2,22,30)(H2,24,26,27,28)
InChIKeyVBUMKMYHWDRUME-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.87
Rot. Bonds7

About 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 171818573) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID171818573
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cnn(C)c3)ncc2C(N)=O)cccc1-c1cccnc1
InChIInChI=1S/C21H20N8O2/c1-29-12-14(10-25-29)26-21-24-11-16(19(22)30)20(28-21)27-17-7-3-6-15(18(17)31-2)13-5-4-8-23-9-13/h3-12H,1-2H3,(H2,22,30)(H2,24,26,27,28)
InChIKeyVBUMKMYHWDRUME-UHFFFAOYSA-N
XLogP2.87
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 171818573) is 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is COc1c(Nc2nc(Nc3cnn(C)c3)ncc2C(N)=O)cccc1-c1cccnc1.
What is the InChIKey of 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is VBUMKMYHWDRUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-29-12-14(10-25-29)26-21-24-11-16(19(22)30)20(28-21)27-17-7-3-6-15(18(17)31-2)13-5-4-8-23-9-13/h3-12H,1-2H3,(H2,22,30)(H2,24,26,27,28).
What are the key properties of 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171818573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).