3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide

C32H43ClN6O2S — CID 3352446

About 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide

3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide (PubChem CID 3352446) has the molecular formula C32H43ClN6O2S and a molecular weight of 611.26 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide
• PubChem CID: 3352446
• Molecular Formula: C32H43ClN6O2S
• Molecular Weight: 611.26 g/mol
• Exact Mass: 610.29
• IUPAC Name: 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide
• SMILES: CCN(CC)CCCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)c1
• InChI: InChI=1S/C32H43ClN6O2S/c1-5-37(6-2)16-8-9-24(3)34-31(40)26-11-7-10-25(21-26)23-42-32-35-29(33)22-30(36-32)39-19-17-38(18-20-39)27-12-14-28(41-4)15-13-27/h7,10-15,21-22,24H,5-6,8-9,16-20,23H2,1-4H3,(H,34,40)
• InChIKey: LFGKCFAXWUENOS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.26
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide?

The IUPAC name of 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide (CID 3352446) is 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide.

What is the SMILES notation for 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide?

The canonical SMILES for 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide is CCN(CC)CCCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)c1.

What is the InChIKey of 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide?

The InChIKey is LFGKCFAXWUENOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O2S/c1-5-37(6-2)16-8-9-24(3)34-31(40)26-11-7-10-25(21-26)23-42-32-35-29(33)22-30(36-32)39-19-17-38(18-20-39)27-12-14-28(41-4)15-13-27/h7,10-15,21-22,24H,5-6,8-9,16-20,23H2,1-4H3,(H,34,40).

What are the key properties of 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide?

3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide has a molecular weight of 611.26 g/mol, XLogP of 6.00, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]benzamide is sourced from PubChem (CID 3352446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).