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

C28H43ClN8O3 — CID 137445593

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

5-amino-6-chloro-N-[1-[3-[4-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide (PubChem CID 137445593) has the molecular formula C28H43ClN8O3 and a molecular weight of 575.16 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[1-[3-[4-[2-[3-(dimethylamino)propyl-methylamino]-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-(dimethylamino)propyl-methylamino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide
• PubChem CID: 137445593
• Molecular Formula: C28H43ClN8O3
• Molecular Weight: 575.16 g/mol
• Exact Mass: 574.31
• IUPAC Name: 5-amino-6-chloro-N-[1-[3-[4-[2-[3-(dimethylamino)propyl-methylamino]-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)CCCN(C)C)cc2)C1
• InChI: InChI=1S/C28H43ClN8O3/c1-31-27-24(33-25(29)26(30)34-27)28(39)32-21-9-6-17-37(18-21)16-5-8-20-10-12-22(13-11-20)40-19-23(38)36(4)15-7-14-35(2)3/h10-13,21H,5-9,14-19H2,1-4H3,(H,32,39)(H3,30,31,34)
• InChIKey: JQCOCZZQPWFNMN-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.16
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[1-[3-[4-[2-[3-(dimethylamino)propyl-methylamino]-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-(dimethylamino)propyl-methylamino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide (CID 137445593) is 5-amino-6-chloro-N-[1-[3-[4-[2-[3-(dimethylamino)propyl-methylamino]-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-(dimethylamino)propyl-methylamino]-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-(dimethylamino)propyl-methylamino]-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)CCCN(C)C)cc2)C1.

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

The InChIKey is JQCOCZZQPWFNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN8O3/c1-31-27-24(33-25(29)26(30)34-27)28(39)32-21-9-6-17-37(18-21)16-5-8-20-10-12-22(13-11-20)40-19-23(38)36(4)15-7-14-35(2)3/h10-13,21H,5-9,14-19H2,1-4H3,(H,32,39)(H3,30,31,34).

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

5-amino-6-chloro-N-[1-[3-[4-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide has a molecular weight of 575.16 g/mol, XLogP of 2.37, 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-(dimethylamino)propyl-methylamino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]-3-(methylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 137445593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).