5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C29H35ClN8O5S — CID 76739310

About 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 76739310) has the molecular formula C29H35ClN8O5S and a molecular weight of 643.17 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 76739310
• Molecular Formula: C29H35ClN8O5S
• Molecular Weight: 643.17 g/mol
• Exact Mass: 642.21
• IUPAC Name: 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: COc1c(C)cnc(CN2C(=O)C(=Cc3[nH]c(C)c(C(=O)NCCN4CCS(=O)(=O)CC4)c3C)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C29H35ClN8O5S/c1-15-13-33-21(17(3)24(15)43-5)14-38-26-23(25(30)35-29(31)36-26)19(28(38)40)12-20-16(2)22(18(4)34-20)27(39)32-6-7-37-8-10-44(41,42)11-9-37/h12-13,34H,6-11,14H2,1-5H3,(H,32,39)(H2,31,35,36)
• InChIKey: CCTDCTQECFJUMY-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 176.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.17
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 76739310) is 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)C(=Cc3[nH]c(C)c(C(=O)NCCN4CCS(=O)(=O)CC4)c3C)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is CCTDCTQECFJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O5S/c1-15-13-33-21(17(3)24(15)43-5)14-38-26-23(25(30)35-29(31)36-26)19(28(38)40)12-20-16(2)22(18(4)34-20)27(39)32-6-7-37-8-10-44(41,42)11-9-37/h12-13,34H,6-11,14H2,1-5H3,(H,32,39)(H2,31,35,36).

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

5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 643.17 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 76739310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).