2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid

C20H15Cl2N7O2S2 — CID 123634529

About 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid

2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 123634529) has the molecular formula C20H15Cl2N7O2S2 and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 123634529
• Molecular Formula: C20H15Cl2N7O2S2
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.01
• IUPAC Name: 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(Sc2nc(N3CC(Cc4cncnc4)C3)c3c(Cl)c(C=CCl)[nH]c3n2)n1
• InChI: InChI=1S/C20H15Cl2N7O2S2/c21-2-1-12-15(22)14-16(25-12)27-19(33-20-26-13(8-32-20)18(30)31)28-17(14)29-6-11(7-29)3-10-4-23-9-24-5-10/h1-2,4-5,8-9,11H,3,6-7H2,(H,30,31)(H,25,27,28)
• InChIKey: HAAOGOOMDZUMTA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid (CID 123634529) is 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Sc2nc(N3CC(Cc4cncnc4)C3)c3c(Cl)c(C=CCl)[nH]c3n2)n1.

What is the InChIKey of 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is HAAOGOOMDZUMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7O2S2/c21-2-1-12-15(22)14-16(25-12)27-19(33-20-26-13(8-32-20)18(30)31)28-17(14)29-6-11(7-29)3-10-4-23-9-24-5-10/h1-2,4-5,8-9,11H,3,6-7H2,(H,30,31)(H,25,27,28).

What are the key properties of 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 520.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123634529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).