3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

C20H31N7O — CID 170361133

IUPAC3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
SMILESCCc1nc2c(NC)ncc(N3CCN(C)CC3)c2nc1NC1CCOCC1
InChIInChI=1S/C20H31N7O/c1-4-15-19(23-14-5-11-28-12-6-14)25-17-16(27-9-7-26(3)8-10-27)13-22-20(21-2)18(17)24-15/h13-14H,4-12H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyVJHHBWXGZFMUEX-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.97
Rot. Bonds5

About 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 170361133) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
PubChem CID170361133
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
SMILESCCc1nc2c(NC)ncc(N3CCN(C)CC3)c2nc1NC1CCOCC1
InChIInChI=1S/C20H31N7O/c1-4-15-19(23-14-5-11-28-12-6-14)25-17-16(27-9-7-26(3)8-10-27)13-22-20(21-2)18(17)24-15/h13-14H,4-12H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyVJHHBWXGZFMUEX-UHFFFAOYSA-N
XLogP1.97
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The IUPAC name of 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 170361133) is 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.
What is the SMILES notation for 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The canonical SMILES for 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(NC)ncc(N3CCN(C)CC3)c2nc1NC1CCOCC1.
What is the InChIKey of 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The InChIKey is VJHHBWXGZFMUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-4-15-19(23-14-5-11-28-12-6-14)25-17-16(27-9-7-26(3)8-10-27)13-22-20(21-2)18(17)24-15/h13-14H,4-12H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 385.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-N-methyl-8-(4-methylpiperazin-1-yl)-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 170361133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).