5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide

C27H40ClN7O4 — CID 137445630

About 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide

5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide (PubChem CID 137445630) has the molecular formula C27H40ClN7O4 and a molecular weight of 562.12 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide
• PubChem CID: 137445630
• Molecular Formula: C27H40ClN7O4
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.28
• IUPAC Name: 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide
• SMILES: CNc1nc(N)c(Cl)nc1C(=O)NC1CCCN(CCCc2ccc(OCC(=O)N(C)CCCOC)cc2)C1
• InChI: InChI=1S/C27H40ClN7O4/c1-30-26-23(32-24(28)25(29)33-26)27(37)31-20-8-5-15-35(17-20)14-4-7-19-9-11-21(12-10-19)39-18-22(36)34(2)13-6-16-38-3/h9-12,20H,4-8,13-18H2,1-3H3,(H,31,37)(H3,29,30,33)
• InChIKey: PSOYEKPYABATSK-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide?

The IUPAC name of 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide (CID 137445630) is 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide?

The canonical SMILES for 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide is CNc1nc(N)c(Cl)nc1C(=O)NC1CCCN(CCCc2ccc(OCC(=O)N(C)CCCOC)cc2)C1.

What is the InChIKey of 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide?

The InChIKey is PSOYEKPYABATSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN7O4/c1-30-26-23(32-24(28)25(29)33-26)27(37)31-20-8-5-15-35(17-20)14-4-7-19-9-11-21(12-10-19)39-18-22(36)34(2)13-6-16-38-3/h9-12,20H,4-8,13-18H2,1-3H3,(H,31,37)(H3,29,30,33).

What are the key properties of 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide?

5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide has a molecular weight of 562.12 g/mol, XLogP of 2.45, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-N-[1-[3-[4-[2-[3-methoxypropyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 137445630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).