[4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium

C24H33ClN9O2+ — CID 163987425

About [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium

[4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium (PubChem CID 163987425) has the molecular formula C24H33ClN9O2+ and a molecular weight of 515.04 g/mol. Its IUPAC name is [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium.

Molecular Properties

• Compound Name: [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium
• PubChem CID: 163987425
• Molecular Formula: C24H33ClN9O2+
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.24
• IUPAC Name: [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium
• SMILES: [H]/N=C(\C=C[NH2+]C)CN1C(=O)C(=Cc2[nH]cc(C(=O)NCCN(CC)CC)c2C)c2c(Cl)nc(N)nc21
• InChI: InChI=1S/C24H32ClN9O2/c1-5-33(6-2)10-9-29-22(35)17-12-30-18(14(17)3)11-16-19-20(25)31-24(27)32-21(19)34(23(16)36)13-15(26)7-8-28-4/h7-8,11-12,26,28,30H,5-6,9-10,13H2,1-4H3,(H,29,35)(H2,27,31,32)/p+1/b8-7?,16-11?,26-15+
• InChIKey: TXORDBCSPDZPKW-IDRZMLGBSA-O
• XLogP: 1.03
• TPSA: 160.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium?

The IUPAC name of [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium (CID 163987425) is [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium.

What is the SMILES notation for [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium?

The canonical SMILES for [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium is [H]/N=C(\C=C[NH2+]C)CN1C(=O)C(=Cc2[nH]cc(C(=O)NCCN(CC)CC)c2C)c2c(Cl)nc(N)nc21.

What is the InChIKey of [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium?

The InChIKey is TXORDBCSPDZPKW-IDRZMLGBSA-O. The full InChI is InChI=1S/C24H32ClN9O2/c1-5-33(6-2)10-9-29-22(35)17-12-30-18(14(17)3)11-16-19-20(25)31-24(27)32-21(19)34(23(16)36)13-15(26)7-8-28-4/h7-8,11-12,26,28,30H,5-6,9-10,13H2,1-4H3,(H,29,35)(H2,27,31,32)/p+1/b8-7?,16-11?,26-15+.

What are the key properties of [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium?

[4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium has a molecular weight of 515.04 g/mol, XLogP of 1.03, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-amino-4-chloro-5-[[4-[2-(diethylamino)ethylcarbamoyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]-3-iminobut-1-enyl]-methylazanium is sourced from PubChem (CID 163987425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).