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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=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)
InChIKeyADELBJUTCCMRJE-UHFFFAOYSA-N
MW551.74 g/mol
LogP2.54
Rot. Bonds9

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 Name6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID157077863
Molecular FormulaC30H45N7O3
Molecular Weight551.74 g/mol
Exact Mass551.36
IUPAC Name6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=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)
InChIKeyADELBJUTCCMRJE-UHFFFAOYSA-N
XLogP2.54
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).

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