N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C26H31ClN6O3 — CID 146246575

About N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 146246575) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 146246575
• Molecular Formula: C26H31ClN6O3
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccc(OCCN(C)C)cc3CC)n2)c1
• InChI: InChI=1S/C26H31ClN6O3/c1-6-17-14-19(36-13-12-33(3)4)9-10-21(17)30-25-20(27)16-28-26(32-25)31-22-15-18(29-24(34)7-2)8-11-23(22)35-5/h7-11,14-16H,2,6,12-13H2,1,3-5H3,(H,29,34)(H2,28,30,31,32)
• InChIKey: ZKMLHCXAZNZDFO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 146246575) is N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccc(OCCN(C)C)cc3CC)n2)c1.

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

The InChIKey is ZKMLHCXAZNZDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-6-17-14-19(36-13-12-33(3)4)9-10-21(17)30-25-20(27)16-28-26(32-25)31-22-15-18(29-24(34)7-2)8-11-23(22)35-5/h7-11,14-16H,2,6,12-13H2,1,3-5H3,(H,29,34)(H2,28,30,31,32).

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

N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 511.03 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 146246575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).