N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide

C27H24Cl2N6O3 — CID 146035890

About N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 146035890) has the molecular formula C27H24Cl2N6O3 and a molecular weight of 551.43 g/mol. Its IUPAC name is N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 146035890
• Molecular Formula: C27H24Cl2N6O3
• Molecular Weight: 551.43 g/mol
• Exact Mass: 550.13
• IUPAC Name: N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34)
• InChIKey: ZQYUWUUBHKOFPC-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	6.78
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-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide (CID 146035890) is N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is ZQYUWUUBHKOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34).

What are the key properties of N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide?

N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 551.43 g/mol, XLogP of 6.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 146035890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).