3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C26H33ClN8O2S — CID 167166233

About 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 167166233) has the molecular formula C26H33ClN8O2S and a molecular weight of 557.12 g/mol. Its IUPAC name is 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 167166233
• Molecular Formula: C26H33ClN8O2S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.21
• IUPAC Name: 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2C(N)=O)n1
• InChI: InChI=1S/C26H33ClN8O2S/c1-33-10-12-35(13-11-33)17-5-8-34(9-6-17)18-3-4-20(22(15-18)37-2)31-26-29-16-19(27)25(32-26)30-21-7-14-38-23(21)24(28)36/h3-4,7,14-17H,5-6,8-13H2,1-2H3,(H2,28,36)(H2,29,30,31,32)
• InChIKey: NNDFHAPUFBZCBF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 167166233) is 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2C(N)=O)n1.

What is the InChIKey of 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is NNDFHAPUFBZCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O2S/c1-33-10-12-35(13-11-33)17-5-8-34(9-6-17)18-3-4-20(22(15-18)37-2)31-26-29-16-19(27)25(32-26)30-21-7-14-38-23(21)24(28)36/h3-4,7,14-17H,5-6,8-13H2,1-2H3,(H2,28,36)(H2,29,30,31,32).

What are the key properties of 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 557.12 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 167166233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).