6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C30H45N7O3 — CID 157077863

About 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 157077863) has the molecular formula C30H45N7O3 and a molecular weight of 551.74 g/mol. Its IUPAC name is 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 157077863
• Molecular Formula: C30H45N7O3
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.36
• IUPAC Name: 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
• InChI: InChI=1S/C30H45N7O3/c1-4-24-30(32-22-9-17-40-18-10-22)34-25(28(33-24)29(31)38)19-21-5-6-26(27(20-21)39-3)37-11-7-23(8-12-37)36-15-13-35(2)14-16-36/h5-6,20,22-23H,4,7-19H2,1-3H3,(H2,31,38)(H,32,34)
• InChIKey: ADELBJUTCCMRJE-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 157077863) is 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.

What is the InChIKey of 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The InChIKey is ADELBJUTCCMRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O3/c1-4-24-30(32-22-9-17-40-18-10-22)34-25(28(33-24)29(31)38)19-21-5-6-26(27(20-21)39-3)37-11-7-23(8-12-37)36-15-13-35(2)14-16-36/h5-6,20,22-23H,4,7-19H2,1-3H3,(H2,31,38)(H,32,34).

What are the key properties of 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 551.74 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 157077863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).