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

C24H27ClN8O3S — CID 76739330

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

5-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 76739330) has the molecular formula C24H27ClN8O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-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-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 76739330
• Molecular Formula: C24H27ClN8O3S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.16
• IUPAC Name: 5-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1nc(CN2C(=O)C(=Cc3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)sc1C
• InChI: InChI=1S/C24H27ClN8O3S/c1-13-14(2)37-18(29-13)12-33-21-19(20(25)30-24(26)31-21)17(23(33)35)10-16-9-15(11-28-16)22(34)27-3-4-32-5-7-36-8-6-32/h9-11,28H,3-8,12H2,1-2H3,(H,27,34)(H2,26,30,31)
• InChIKey: AFZCOGFWJBSIOH-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 142.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	2.26
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-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-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-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 76739330) is 5-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-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-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-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-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is Cc1nc(CN2C(=O)C(=Cc3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)sc1C.

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

The InChIKey is AFZCOGFWJBSIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O3S/c1-13-14(2)37-18(29-13)12-33-21-19(20(25)30-24(26)31-21)17(23(33)35)10-16-9-15(11-28-16)22(34)27-3-4-32-5-7-36-8-6-32/h9-11,28H,3-8,12H2,1-2H3,(H,27,34)(H2,26,30,31).

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

5-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-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 543.05 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-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 76739330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).