5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine

C27H35ClN8O3S — CID 170310257

About 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine

5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine (PubChem CID 170310257) has the molecular formula C27H35ClN8O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
• PubChem CID: 170310257
• Molecular Formula: C27H35ClN8O3S
• Molecular Weight: 587.15 g/mol
• Exact Mass: 586.22
• IUPAC Name: 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
• SMILES: COc1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1
• InChI: InChI=1S/C27H35ClN8O3S/c1-39-25-16-21(35-12-8-20(9-13-35)36-14-10-29-11-15-36)6-7-24(25)33-27-30-18-22(28)26(34-27)32-23-5-3-2-4-19(23)17-31-40(37)38/h2-7,16,18,20,29,31H,8-15,17H2,1H3,(H,37,38)(H2,30,32,33,34)
• InChIKey: HLAXZFHWTLVPKN-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 126.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.15
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?

The IUPAC name of 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine (CID 170310257) is 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine.

What is the SMILES notation for 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?

The canonical SMILES for 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine is COc1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNS(=O)O)n1.

What is the InChIKey of 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?

The InChIKey is HLAXZFHWTLVPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN8O3S/c1-39-25-16-21(35-12-8-20(9-13-35)36-14-10-29-11-15-36)6-7-24(25)33-27-30-18-22(28)26(34-27)32-23-5-3-2-4-19(23)17-31-40(37)38/h2-7,16,18,20,29,31H,8-15,17H2,1H3,(H,37,38)(H2,30,32,33,34).

What are the key properties of 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine?

5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine has a molecular weight of 587.15 g/mol, XLogP of 3.73, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 170310257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).