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

C23H26Cl2N8O4 — CID 122604133

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

N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide (PubChem CID 122604133) has the molecular formula C23H26Cl2N8O4 and a molecular weight of 549.42 g/mol. Its IUPAC name is N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 122604133
• Molecular Formula: C23H26Cl2N8O4
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.15
• IUPAC Name: N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(CCC)nc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C23H26Cl2N8O4/c1-6-8-33-11-13(28-18(34)7-2)22(31-33)29-16-10-17(27-12-26-16)32(3)23(35)30-21-19(24)14(36-4)9-15(37-5)20(21)25/h7,9-12H,2,6,8H2,1,3-5H3,(H,28,34)(H,30,35)(H,26,27,29,31)
• InChIKey: FUAXIAQFDSHDTJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	4.94
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-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide (CID 122604133) is N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(CCC)nc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

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

The InChIKey is FUAXIAQFDSHDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N8O4/c1-6-8-33-11-13(28-18(34)7-2)22(31-33)29-16-10-17(27-12-26-16)32(3)23(35)30-21-19(24)14(36-4)9-15(37-5)20(21)25/h7,9-12H,2,6,8H2,1,3-5H3,(H,28,34)(H,30,35)(H,26,27,29,31).

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

N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide has a molecular weight of 549.42 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-propylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 122604133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).