1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one

C27H37ClN6O3S — CID 98392733

About 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one

1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one (PubChem CID 98392733) has the molecular formula C27H37ClN6O3S and a molecular weight of 561.15 g/mol. Its IUPAC name is 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 98392733
• Molecular Formula: C27H37ClN6O3S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)C[C@@H]1C
• InChI: InChI=1S/C27H37ClN6O3S/c1-4-5-6-25(35)34-16-15-33(18-20(34)2)24-17-23(28)29-27(30-24)38-19-26(36)32-13-11-31(12-14-32)21-7-9-22(37-3)10-8-21/h7-10,17,20H,4-6,11-16,18-19H2,1-3H3/t20-/m0/s1
• InChIKey: QGJXCRYNCPLZOX-FQEVSTJZSA-N
• XLogP: 3.81
• TPSA: 82.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
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 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one (CID 98392733) is 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one.

What is the SMILES notation for 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one?

The canonical SMILES for 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one?

The InChIKey is QGJXCRYNCPLZOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37ClN6O3S/c1-4-5-6-25(35)34-16-15-33(18-20(34)2)24-17-23(28)29-27(30-24)38-19-26(36)32-13-11-31(12-14-32)21-7-9-22(37-3)10-8-21/h7-10,17,20H,4-6,11-16,18-19H2,1-3H3/t20-/m0/s1.

What are the key properties of 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one?

1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 561.15 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 98392733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).