5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C23H26ClN9O3 — CID 58278590

About 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278590) has the molecular formula C23H26ClN9O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 58278590
• Molecular Formula: C23H26ClN9O3
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.18
• IUPAC Name: 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cn1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)cn1
• InChI: InChI=1S/C23H26ClN9O3/c1-31-12-14(10-28-31)13-33-20-18(19(24)29-23(25)30-20)17(22(33)35)9-16-8-15(11-27-16)21(34)26-2-3-32-4-6-36-7-5-32/h8-12,27H,2-7,13H2,1H3,(H,26,34)(H2,25,29,30)/b17-9-
• InChIKey: OWLMESYOFKLRSN-MFOYZWKCSA-N
• XLogP: 0.92
• TPSA: 147.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
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-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 58278590) is 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is Cn1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)cn1.

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

The InChIKey is OWLMESYOFKLRSN-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H26ClN9O3/c1-31-12-14(10-28-31)13-33-20-18(19(24)29-23(25)30-20)17(22(33)35)9-16-8-15(11-27-16)21(34)26-2-3-32-4-6-36-7-5-32/h8-12,27H,2-7,13H2,1H3,(H,26,34)(H2,25,29,30)/b17-9-.

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

5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-4-chloro-7-[(1-methylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).