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

C41H56N8O4 — CID 162718072

IUPAC5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
SMILESCCc1nc2c(NCc3ccc(OC)cc3OC)ncc(-c3ccc(N4CCC(CN5CCN(C)CC5)CC4)c(OC)c3)c2nc1NC1CCOCC1
InChIInChI=1S/C41H56N8O4/c1-6-34-40(44-31-13-21-53-22-14-31)46-38-33(26-43-41(39(38)45-34)42-25-30-7-9-32(50-3)24-36(30)51-4)29-8-10-35(37(23-29)52-5)49-15-11-28(12-16-49)27-48-19-17-47(2)18-20-48/h7-10,23-24,26,28,31H,6,11-22,25,27H2,1-5H3,(H,42,43)(H,44,46)
InChIKeyRJUIVKYZAGZTPW-UHFFFAOYSA-N
MW724.95 g/mol
LogP5.95
Rot. Bonds13

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

5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 162718072) has the molecular formula C41H56N8O4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

Compound Name5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
PubChem CID162718072
Molecular FormulaC41H56N8O4
Molecular Weight724.95 g/mol
Exact Mass724.44
IUPAC Name5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
SMILESCCc1nc2c(NCc3ccc(OC)cc3OC)ncc(-c3ccc(N4CCC(CN5CCN(C)CC5)CC4)c(OC)c3)c2nc1NC1CCOCC1
InChIInChI=1S/C41H56N8O4/c1-6-34-40(44-31-13-21-53-22-14-31)46-38-33(26-43-41(39(38)45-34)42-25-30-7-9-32(50-3)24-36(30)51-4)29-8-10-35(37(23-29)52-5)49-15-11-28(12-16-49)27-48-19-17-47(2)18-20-48/h7-10,23-24,26,28,31H,6,11-22,25,27H2,1-5H3,(H,42,43)(H,44,46)
InChIKeyRJUIVKYZAGZTPW-UHFFFAOYSA-N
XLogP5.95
TPSA109.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine
CID 170360657
4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol
CID 170360627
8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
CID 169303842
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
3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
CID 169303924
3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-methylpyrido[3,4-b]pyrazine-2,5-diamine
CID 169303865
cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[3-methoxy-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol
CID 169303697
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
6-ethyl-3-[[3-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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
CID 163487612
3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
CID 169303720
6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(oxan-4-yl)quinazolin-4-amine
CID 44604814
6-bromo-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[3-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
CID 134177273

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The IUPAC name of 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 162718072) is 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.
What is the SMILES notation for 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The canonical SMILES for 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(NCc3ccc(OC)cc3OC)ncc(-c3ccc(N4CCC(CN5CCN(C)CC5)CC4)c(OC)c3)c2nc1NC1CCOCC1.
What is the InChIKey of 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
The InChIKey is RJUIVKYZAGZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O4/c1-6-34-40(44-31-13-21-53-22-14-31)46-38-33(26-43-41(39(38)45-34)42-25-30-7-9-32(50-3)24-36(30)51-4)29-8-10-35(37(23-29)52-5)49-15-11-28(12-16-49)27-48-19-17-47(2)18-20-48/h7-10,23-24,26,28,31H,6,11-22,25,27H2,1-5H3,(H,42,43)(H,44,46).
What are the key properties of 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?
5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 724.95 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-8-[3-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 162718072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).