2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C28H29ClN8O4 — CID 176856305

About 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 176856305) has the molecular formula C28H29ClN8O4 and a molecular weight of 577.05 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 176856305
• Molecular Formula: C28H29ClN8O4
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CC(=O)NCCNC1C(=O)C(=O)C1NCc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1
• InChI: InChI=1S/C28H29ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h3-11,15,22-23,32-33H,1,12-14H2,2H3,(H,30,41)(H,31,38)(H2,34,35,36,37)
• InChIKey: MCASFUMSADUPOM-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 166.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 176856305) is 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)NCCNC1C(=O)C(=O)C1NCc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1.

What is the InChIKey of 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is MCASFUMSADUPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h3-11,15,22-23,32-33H,1,12-14H2,2H3,(H,30,41)(H,31,38)(H2,34,35,36,37).

What are the key properties of 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 577.05 g/mol, XLogP of 1.85, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 176856305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).