2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride

C35H35ClN8O5 — CID 70033026

About 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride

2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride (PubChem CID 70033026) has the molecular formula C35H35ClN8O5 and a molecular weight of 683.17 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride
• PubChem CID: 70033026
• Molecular Formula: C35H35ClN8O5
• Molecular Weight: 683.17 g/mol
• Exact Mass: 682.24
• IUPAC Name: 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride
• SMILES: Cc1cc(C(=O)OCCN2CCOCC2)n(C(N)=O)c1C=C1C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21.Cl
• InChI: InChI=1S/C35H34N8O5.ClH/c1-22-17-29(34(45)48-16-13-41-11-14-47-15-12-41)43(35(36)46)28(22)19-26-30-31(37-21-38-32(30)40-33(26)44)39-25-7-8-27-24(18-25)9-10-42(27)20-23-5-3-2-4-6-23;/h2-10,17-19,21H,11-16,20H2,1H3,(H2,36,46)(H2,37,38,39,40,44);1H
• InChIKey: QMIXZIWROSUQRJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 158.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.17
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride (CID 70033026) is 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride.

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

The canonical SMILES for 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride is Cc1cc(C(=O)OCCN2CCOCC2)n(C(N)=O)c1C=C1C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21.Cl.

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

The InChIKey is QMIXZIWROSUQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O5.ClH/c1-22-17-29(34(45)48-16-13-41-11-14-47-15-12-41)43(35(36)46)28(22)19-26-30-31(37-21-38-32(30)40-33(26)44)39-25-7-8-27-24(18-25)9-10-42(27)20-23-5-3-2-4-6-23;/h2-10,17-19,21H,11-16,20H2,1H3,(H2,36,46)(H2,37,38,39,40,44);1H.

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

2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride has a molecular weight of 683.17 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 5-[[4-[(1-benzylindol-5-yl)amino]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1-carbamoyl-4-methylpyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 70033026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).