N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C29H34Cl2N8O4 — CID 118029214

About N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 118029214) has the molecular formula C29H34Cl2N8O4 and a molecular weight of 629.55 g/mol. Its IUPAC name is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 118029214
• Molecular Formula: C29H34Cl2N8O4
• Molecular Weight: 629.55 g/mol
• Exact Mass: 628.21
• IUPAC Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N2CCN(CC)CC2)cc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-19-9-8-18(39-12-10-38(7-2)11-13-39)14-20(19)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)
• InChIKey: YXYQJVBLPFVULC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 118029214) is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCN(CC)CC2)cc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is YXYQJVBLPFVULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-19-9-8-18(39-12-10-38(7-2)11-13-39)14-20(19)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34).

What are the key properties of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 629.55 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 118029214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).