5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C22H19Cl2N5O6 — CID 58278312

About 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 58278312) has the molecular formula C22H19Cl2N5O6 and a molecular weight of 520.33 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 58278312
• Molecular Formula: C22H19Cl2N5O6
• Molecular Weight: 520.33 g/mol
• Exact Mass: 519.07
• IUPAC Name: 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)O)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
• InChI: InChI=1S/C22H19Cl2N5O6/c1-33-13-5-10(15(23)17(35-3)16(13)34-2)8-29-19-14(18(24)27-22(25)28-19)12(20(29)30)6-11-4-9(7-26-11)21(31)32/h4-7,26H,8H2,1-3H3,(H,31,32)(H2,25,27,28)/b12-6-
• InChIKey: DPKJWBDCTHOGFR-SDQBBNPISA-N
• XLogP: 3.51
• TPSA: 152.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.33
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 58278312) is 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)O)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC.

What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is DPKJWBDCTHOGFR-SDQBBNPISA-N. The full InChI is InChI=1S/C22H19Cl2N5O6/c1-33-13-5-10(15(23)17(35-3)16(13)34-2)8-29-19-14(18(24)27-22(25)28-19)12(20(29)30)6-11-4-9(7-26-11)21(31)32/h4-7,26H,8H2,1-3H3,(H,31,32)(H2,25,27,28)/b12-6-.

What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 520.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 58278312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).