N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide

C27H33Cl2N7O4 — CID 144831723

About N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide (PubChem CID 144831723) has the molecular formula C27H33Cl2N7O4 and a molecular weight of 590.51 g/mol. Its IUPAC name is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide
• PubChem CID: 144831723
• Molecular Formula: C27H33Cl2N7O4
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.20
• IUPAC Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3NC(C)=O)ncn2)c1Cl
• InChI: InChI=1S/C27H33Cl2N7O4/c1-16(37)32-19-12-17(8-7-11-35(2)3)9-10-18(19)33-22-14-23(31-15-30-22)36(4)27(38)34-26-24(28)20(39-5)13-21(40-6)25(26)29/h9-10,12-15H,7-8,11H2,1-6H3,(H,32,37)(H,34,38)(H,30,31,33)
• InChIKey: PSXYVHZJJFMBDQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide?

The IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide (CID 144831723) is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide.

What is the SMILES notation for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide?

The canonical SMILES for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3NC(C)=O)ncn2)c1Cl.

What is the InChIKey of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide?

The InChIKey is PSXYVHZJJFMBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N7O4/c1-16(37)32-19-12-17(8-7-11-35(2)3)9-10-18(19)33-22-14-23(31-15-30-22)36(4)27(38)34-26-24(28)20(39-5)13-21(40-6)25(26)29/h9-10,12-15H,7-8,11H2,1-6H3,(H,32,37)(H,34,38)(H,30,31,33).

What are the key properties of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide?

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide has a molecular weight of 590.51 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]-5-[3-(dimethylamino)propyl]phenyl]acetamide is sourced from PubChem (CID 144831723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).