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

C18H16ClN7O3 — CID 76739394

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

5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 76739394) has the molecular formula C18H16ClN7O3 and a molecular weight of 413.83 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
• PubChem CID: 76739394
• Molecular Formula: C18H16ClN7O3
• Molecular Weight: 413.83 g/mol
• Exact Mass: 413.10
• IUPAC Name: 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c[nH]c1C=C1C(=O)N(Cc2ccn(C)n2)c2nc(N)nc(Cl)c21
• InChI: InChI=1S/C18H16ClN7O3/c1-8-11(17(28)29)6-21-12(8)5-10-13-14(19)22-18(20)23-15(13)26(16(10)27)7-9-3-4-25(2)24-9/h3-6,21H,7H2,1-2H3,(H,28,29)(H2,20,22,23)
• InChIKey: OXKCUXKWLRZISC-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 143.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.83
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (CID 76739394) is 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c[nH]c1C=C1C(=O)N(Cc2ccn(C)n2)c2nc(N)nc(Cl)c21.

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

The InChIKey is OXKCUXKWLRZISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O3/c1-8-11(17(28)29)6-21-12(8)5-10-13-14(19)22-18(20)23-15(13)26(16(10)27)7-9-3-4-25(2)24-9/h3-6,21H,7H2,1-2H3,(H,28,29)(H2,20,22,23).

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

5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 413.83 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 76739394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).