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

C32H43F3N8O2 — CID 169303927

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

IUPAC3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
SMILESCCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OCC(F)(F)F)c3)c2nc1NC1CCOCC1
InChIInChI=1S/C32H43F3N8O2/c1-3-25-31(38-22-8-16-44-17-9-22)40-28-24(19-37-30(36)29(28)39-25)21-4-5-26(27(18-21)45-20-32(33,34)35)43-10-6-23(7-11-43)42-14-12-41(2)13-15-42/h4-5,18-19,22-23H,3,6-17,20H2,1-2H3,(H2,36,37)(H,38,40)
InChIKeyMQZRIIVAZWIRBZ-UHFFFAOYSA-N
MW628.74 g/mol
LogP4.58
Rot. Bonds8

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

3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 169303927) has the molecular formula C32H43F3N8O2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
PubChem CID169303927
Molecular FormulaC32H43F3N8O2
Molecular Weight628.74 g/mol
Exact Mass628.35
IUPAC Name3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
SMILESCCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OCC(F)(F)F)c3)c2nc1NC1CCOCC1
InChIInChI=1S/C32H43F3N8O2/c1-3-25-31(38-22-8-16-44-17-9-22)40-28-24(19-37-30(36)29(28)39-25)21-4-5-26(27(18-21)45-20-32(33,34)35)43-10-6-23(7-11-43)42-14-12-41(2)13-15-42/h4-5,18-19,22-23H,3,6-17,20H2,1-2H3,(H2,36,37)(H,38,40)
InChIKeyMQZRIIVAZWIRBZ-UHFFFAOYSA-N
XLogP4.58
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.74
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The IUPAC name of 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 169303927) is 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.
What is the SMILES notation for 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The canonical SMILES for 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OCC(F)(F)F)c3)c2nc1NC1CCOCC1.
What is the InChIKey of 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The InChIKey is MQZRIIVAZWIRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N8O2/c1-3-25-31(38-22-8-16-44-17-9-22)40-28-24(19-37-30(36)29(28)39-25)21-4-5-26(27(18-21)45-20-32(33,34)35)43-10-6-23(7-11-43)42-14-12-41(2)13-15-42/h4-5,18-19,22-23H,3,6-17,20H2,1-2H3,(H2,36,37)(H,38,40).
What are the key properties of 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 628.74 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 169303927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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