ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)

C26H25ClF6N8O7S — CID 158278742

About ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)

ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158278742) has the molecular formula C26H25ClF6N8O7S and a molecular weight of 743.04 g/mol. Its IUPAC name is ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158278742
• Molecular Formula: C26H25ClF6N8O7S
• Molecular Weight: 743.04 g/mol
• Exact Mass: 742.12
• IUPAC Name: ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)Cc1nc(N)c2ncc(Sc3nc(N4CC(O)C4)c4c(Cl)c(CC)[nH]c4n3)cc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN8O3S.2C2HF3O2/c1-3-12-17(23)16-20(27-12)29-22(30-21(16)31-8-10(32)9-31)35-11-5-13-18(25-7-11)19(24)28-14(26-13)6-15(33)34-4-2;2*3-2(4,5)1(6)7/h5,7,10,32H,3-4,6,8-9H2,1-2H3,(H2,24,26,28)(H,27,29,30);2*(H,6,7)
• InChIKey: OQIKELNTOKWZNW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 230.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.04
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid) (CID 158278742) is ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)Cc1nc(N)c2ncc(Sc3nc(N4CC(O)C4)c4c(Cl)c(CC)[nH]c4n3)cc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OQIKELNTOKWZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O3S.2C2HF3O2/c1-3-12-17(23)16-20(27-12)29-22(30-21(16)31-8-10(32)9-31)35-11-5-13-18(25-7-11)19(24)28-14(26-13)6-15(33)34-4-2;2*3-2(4,5)1(6)7/h5,7,10,32H,3-4,6,8-9H2,1-2H3,(H2,24,26,28)(H,27,29,30);2*(H,6,7).

What are the key properties of ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 743.04 g/mol, XLogP of 3.80, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158278742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).