3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea

C26H32Cl2N8O3 — CID 23630307

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea (PubChem CID 23630307) has the molecular formula C26H32Cl2N8O3 and a molecular weight of 575.50 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea
• PubChem CID: 23630307
• Molecular Formula: C26H32Cl2N8O3
• Molecular Weight: 575.50 g/mol
• Exact Mass: 574.20
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(C)C)CC4)nc3)ncn2)c1Cl
• InChI: InChI=1S/C26H32Cl2N8O3/c1-16(2)35-8-10-36(11-9-35)21-7-6-17(14-29-21)32-20-13-22(31-15-30-20)34(3)26(37)33-25-23(27)18(38-4)12-19(39-5)24(25)28/h6-7,12-16H,8-11H2,1-5H3,(H,33,37)(H,30,31,32)
• InChIKey: UJMQCWZOIKAQRZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea (CID 23630307) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(C)C)CC4)nc3)ncn2)c1Cl.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea?

The InChIKey is UJMQCWZOIKAQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N8O3/c1-16(2)35-8-10-36(11-9-35)21-7-6-17(14-29-21)32-20-13-22(31-15-30-20)34(3)26(37)33-25-23(27)18(38-4)12-19(39-5)24(25)28/h6-7,12-16H,8-11H2,1-5H3,(H,33,37)(H,30,31,32).

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea has a molecular weight of 575.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 23630307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).