2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide

C28H31N5O4S — CID 3154838

About 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide

2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide (PubChem CID 3154838) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
• PubChem CID: 3154838
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(CSc4ccc(C)cc4)c32)cc1OC
• InChI: InChI=1S/C28H31N5O4S/c1-5-33(6-2)24(34)15-36-22-12-9-18(13-23(22)35-4)25-20(14-29)27(30)37-28-26(25)21(31-32-28)16-38-19-10-7-17(3)8-11-19/h7-13,25H,5-6,15-16,30H2,1-4H3,(H,31,32)
• InChIKey: BWEFXFOEUGKJJD-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 126.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?

The IUPAC name of 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide (CID 3154838) is 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide.

What is the SMILES notation for 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?

The canonical SMILES for 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(CSc4ccc(C)cc4)c32)cc1OC.

What is the InChIKey of 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?

The InChIKey is BWEFXFOEUGKJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-5-33(6-2)24(34)15-36-22-12-9-18(13-23(22)35-4)25-20(14-29)27(30)37-28-26(25)21(31-32-28)16-38-19-10-7-17(3)8-11-19/h7-13,25H,5-6,15-16,30H2,1-4H3,(H,31,32).

What are the key properties of 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide?

2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 533.65 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 3154838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).