N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C26H28ClN7O4 — CID 87055353

About N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 87055353) has the molecular formula C26H28ClN7O4 and a molecular weight of 538.01 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 87055353
• Molecular Formula: C26H28ClN7O4
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)NCCN(C)C)n2)c1
• InChI: InChI=1S/C26H28ClN7O4/c1-5-22(35)30-16-10-11-21(38-4)20(14-16)32-26-29-15-18(27)24(33-26)31-19-9-7-6-8-17(19)23(36)25(37)28-12-13-34(2)3/h5-11,14-15H,1,12-13H2,2-4H3,(H,28,37)(H,30,35)(H2,29,31,32,33)
• InChIKey: ZFWDXCCOEDXJEO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 87055353) is N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)NCCN(C)C)n2)c1.

What is the InChIKey of N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZFWDXCCOEDXJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O4/c1-5-22(35)30-16-10-11-21(38-4)20(14-16)32-26-29-15-18(27)24(33-26)31-19-9-7-6-8-17(19)23(36)25(37)28-12-13-34(2)3/h5-11,14-15H,1,12-13H2,2-4H3,(H,28,37)(H,30,35)(H2,29,31,32,33).

What are the key properties of N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 538.01 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 87055353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).