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

C24H22Cl2N6O4 — CID 118029145

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

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide (PubChem CID 118029145) has the molecular formula C24H22Cl2N6O4 and a molecular weight of 529.38 g/mol. Its IUPAC name is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide
• PubChem CID: 118029145
• Molecular Formula: C24H22Cl2N6O4
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide
• SMILES: CC#CC(=O)Nc1ccccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C24H22Cl2N6O4/c1-5-8-20(33)30-15-10-7-6-9-14(15)29-18-12-19(28-13-27-18)32(2)24(34)31-23-21(25)16(35-3)11-17(36-4)22(23)26/h6-7,9-13H,1-4H3,(H,30,33)(H,31,34)(H,27,28,29)
• InChIKey: TXZVKYMXSUDFAU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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]phenyl]but-2-ynamide?

The IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide (CID 118029145) is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide.

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

The canonical SMILES for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide is CC#CC(=O)Nc1ccccc1Nc1cc(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]phenyl]but-2-ynamide?

The InChIKey is TXZVKYMXSUDFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O4/c1-5-8-20(33)30-15-10-7-6-9-14(15)29-18-12-19(28-13-27-18)32(2)24(34)31-23-21(25)16(35-3)11-17(36-4)22(23)26/h6-7,9-13H,1-4H3,(H,30,33)(H,31,34)(H,27,28,29).

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

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide has a molecular weight of 529.38 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]phenyl]but-2-ynamide is sourced from PubChem (CID 118029145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).