2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate

C28H30Cl2N6O5 — CID 143658350

About 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate

2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate (PubChem CID 143658350) has the molecular formula C28H30Cl2N6O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate.

Molecular Properties

• Compound Name: 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate
• PubChem CID: 143658350
• Molecular Formula: C28H30Cl2N6O5
• Molecular Weight: 601.49 g/mol
• Exact Mass: 600.17
• IUPAC Name: 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate
• SMILES: CCC(C)CC(=O)OCCNC(=O)c1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(OC)c3n2)cn1C
• InChI: InChI=1S/C28H30Cl2N6O5/c1-5-16(2)11-23(37)41-10-9-31-26(38)22-13-18(15-35(22)3)33-28-32-14-17-12-19(24-20(29)7-6-8-21(24)30)27(39)36(40-4)25(17)34-28/h6-8,12-16H,5,9-11H2,1-4H3,(H,31,38)(H,32,33,34)
• InChIKey: NBAOJBRRCYYJPZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate?

The IUPAC name of 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate (CID 143658350) is 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate.

What is the SMILES notation for 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate?

The canonical SMILES for 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate is CCC(C)CC(=O)OCCNC(=O)c1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(OC)c3n2)cn1C.

What is the InChIKey of 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate?

The InChIKey is NBAOJBRRCYYJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O5/c1-5-16(2)11-23(37)41-10-9-31-26(38)22-13-18(15-35(22)3)33-28-32-14-17-12-19(24-20(29)7-6-8-21(24)30)27(39)36(40-4)25(17)34-28/h6-8,12-16H,5,9-11H2,1-4H3,(H,31,38)(H,32,33,34).

What are the key properties of 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate?

2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate has a molecular weight of 601.49 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]ethyl 3-methylpentanoate is sourced from PubChem (CID 143658350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).