4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C21H21ClN6O3S — CID 118313620

About 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313620) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• PubChem CID: 118313620
• Molecular Formula: C21H21ClN6O3S
• Molecular Weight: 472.96 g/mol
• Exact Mass: 472.11
• IUPAC Name: 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• SMILES: CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NC2Cc3cc(Cl)c(CO)cc3C2)n1
• InChI: InChI=1S/C21H21ClN6O3S/c1-32(31)21-26-9-16(20(30)25-10-18-23-3-2-4-24-18)19(28-21)27-15-6-12-5-14(11-29)17(22)8-13(12)7-15/h2-5,8-9,15,29H,6-7,10-11H2,1H3,(H,25,30)(H,26,27,28)
• InChIKey: VYYACONSTYTWAZ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.96
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313620) is 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NC2Cc3cc(Cl)c(CO)cc3C2)n1.

What is the InChIKey of 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The InChIKey is VYYACONSTYTWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-32(31)21-26-9-16(20(30)25-10-18-23-3-2-4-24-18)19(28-21)27-15-6-12-5-14(11-29)17(22)8-13(12)7-15/h2-5,8-9,15,29H,6-7,10-11H2,1H3,(H,25,30)(H,26,27,28).

What are the key properties of 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 472.96 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).