5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride

C34H35ClN8O5 — CID 70033024

About 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride

5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride (PubChem CID 70033024) has the molecular formula C34H35ClN8O5 and a molecular weight of 671.16 g/mol. Its IUPAC name is 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride
• PubChem CID: 70033024
• Molecular Formula: C34H35ClN8O5
• Molecular Weight: 671.16 g/mol
• Exact Mass: 670.24
• IUPAC Name: 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride
• SMILES: Cc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21.Cl.NC(=O)CN1CCOCC1
• InChI: InChI=1S/C28H22N6O3.C6H12N2O2.ClH/c1-16-11-22(28(36)37)32-21(16)13-20-24-25(29-15-30-26(24)33-27(20)35)31-19-7-8-23-18(12-19)9-10-34(23)14-17-5-3-2-4-6-17;7-6(9)5-8-1-3-10-4-2-8;/h2-13,15,32H,14H2,1H3,(H,36,37)(H2,29,30,31,33,35);1-5H2,(H2,7,9);1H
• InChIKey: NTNPYZMYKWYKNI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 180.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.16
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride?

The IUPAC name of 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride (CID 70033024) is 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride.

What is the SMILES notation for 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride?

The canonical SMILES for 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride is Cc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21.Cl.NC(=O)CN1CCOCC1.

What is the InChIKey of 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride?

The InChIKey is NTNPYZMYKWYKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3.C6H12N2O2.ClH/c1-16-11-22(28(36)37)32-21(16)13-20-24-25(29-15-30-26(24)33-27(20)35)31-19-7-8-23-18(12-19)9-10-34(23)14-17-5-3-2-4-6-17;7-6(9)5-8-1-3-10-4-2-8;/h2-13,15,32H,14H2,1H3,(H,36,37)(H2,29,30,31,33,35);1-5H2,(H2,7,9);1H.

What are the key properties of 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride?

5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride has a molecular weight of 671.16 g/mol, XLogP of 4.28, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;2-morpholin-4-ylacetamide;hydrochloride is sourced from PubChem (CID 70033024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).