5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide

C22H18ClFN6O5 — CID 139405322

About 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide

5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (PubChem CID 139405322) has the molecular formula C22H18ClFN6O5 and a molecular weight of 500.87 g/mol. Its IUPAC name is 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
• PubChem CID: 139405322
• Molecular Formula: C22H18ClFN6O5
• Molecular Weight: 500.87 g/mol
• Exact Mass: 500.10
• IUPAC Name: 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
• SMILES: COc1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
• InChI: InChI=1S/C22H18ClFN6O5/c1-29-9-27-21-18(22(29)34)12(10-3-11(20(25)33)19(32)14(24)4-10)7-30(21)8-16(31)28-15-5-17(35-2)26-6-13(15)23/h3-7,9,32H,8H2,1-2H3,(H2,25,33)(H,26,28,31)
• InChIKey: MESDUNGZNJAOJA-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 154.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.87
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

The IUPAC name of 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (CID 139405322) is 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.

What is the SMILES notation for 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

The canonical SMILES for 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is COc1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1.

What is the InChIKey of 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

The InChIKey is MESDUNGZNJAOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O5/c1-29-9-27-21-18(22(29)34)12(10-3-11(20(25)33)19(32)14(24)4-10)7-30(21)8-16(31)28-15-5-17(35-2)26-6-13(15)23/h3-7,9,32H,8H2,1-2H3,(H2,25,33)(H,26,28,31).

What are the key properties of 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide has a molecular weight of 500.87 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 139405322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).