2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C29H27N11O4 — CID 169380680

About 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 169380680) has the molecular formula C29H27N11O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 169380680
• Molecular Formula: C29H27N11O4
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.22
• IUPAC Name: 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C29H27N11O4/c1-15-24(28(42)40(39(15)2)17-7-5-4-6-8-17)35-21(41)13-44-19-10-9-16(11-20(19)43-3)25-22-23(32)18(12-30)26(33)37-27(22)38-29(36-25)34-14-31/h4-11,25H,13H2,1-3H3,(H,35,41)(H6,32,33,34,36,37,38)
• InChIKey: JMXRJGUMKPETHX-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 223.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 169380680) is 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is JMXRJGUMKPETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11O4/c1-15-24(28(42)40(39(15)2)17-7-5-4-6-8-17)35-21(41)13-44-19-10-9-16(11-20(19)43-3)25-22-23(32)18(12-30)26(33)37-27(22)38-29(36-25)34-14-31/h4-11,25H,13H2,1-3H3,(H,35,41)(H6,32,33,34,36,37,38).

What are the key properties of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 593.61 g/mol, XLogP of 1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 169380680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).