N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

C30H27Cl2N5O4 — CID 147085687

About N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 147085687) has the molecular formula C30H27Cl2N5O4 and a molecular weight of 592.48 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 147085687
• Molecular Formula: C30H27Cl2N5O4
• Molecular Weight: 592.48 g/mol
• Exact Mass: 591.14
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccncc2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C30H27Cl2N5O4/c1-4-27(38)36-23-8-6-5-7-20(23)13-21-14-26(35-18-34-21)37(17-19-9-11-33-12-10-19)28(39)15-22-29(31)24(40-2)16-25(41-3)30(22)32/h4-12,14,16,18H,1,13,15,17H2,2-3H3,(H,36,38)
• InChIKey: BHUDTUJIKGQFOV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 147085687) is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccncc2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is BHUDTUJIKGQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N5O4/c1-4-27(38)36-23-8-6-5-7-20(23)13-21-14-26(35-18-34-21)37(17-19-9-11-33-12-10-19)28(39)15-22-29(31)24(40-2)16-25(41-3)30(22)32/h4-12,14,16,18H,1,13,15,17H2,2-3H3,(H,36,38).

What are the key properties of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 592.48 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 147085687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).