2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol

C38H43FN12O2 — CID 123891422

IUPAC2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol
SMILESCOc1ccc(-c2cc3nccnc3c(NCC3CCCNC3C(CO)n3cc(-c4cc5nccnc5c(NCC5CCCNC5)n4)cn3)n2)cc1F
InChIInChI=1S/C38H43FN12O2/c1-53-33-7-6-24(14-27(33)39)28-15-30-36(45-13-10-41-30)38(49-28)47-19-25-5-3-9-43-34(25)32(22-52)51-21-26(20-48-51)29-16-31-35(44-12-11-42-31)37(50-29)46-18-23-4-2-8-40-17-23/h6-7,10-16,20-21,23,25,32,34,40,43,52H,2-5,8-9,17-19,22H2,1H3,(H,46,50)(H,47,49)
InChIKeyNIBRDTDXGHPPDS-UHFFFAOYSA-N
MW718.84 g/mol
LogP4.47
Rot. Bonds12

About 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol

2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol (PubChem CID 123891422) has the molecular formula C38H43FN12O2 and a molecular weight of 718.84 g/mol. Its IUPAC name is 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol
PubChem CID123891422
Molecular FormulaC38H43FN12O2
Molecular Weight718.84 g/mol
Exact Mass718.36
IUPAC Name2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol
SMILESCOc1ccc(-c2cc3nccnc3c(NCC3CCCNC3C(CO)n3cc(-c4cc5nccnc5c(NCC5CCCNC5)n4)cn3)n2)cc1F
InChIInChI=1S/C38H43FN12O2/c1-53-33-7-6-24(14-27(33)39)28-15-30-36(45-13-10-41-30)38(49-28)47-19-25-5-3-9-43-34(25)32(22-52)51-21-26(20-48-51)29-16-31-35(44-12-11-42-31)37(50-29)46-18-23-4-2-8-40-17-23/h6-7,10-16,20-21,23,25,32,34,40,43,52H,2-5,8-9,17-19,22H2,1H3,(H,46,50)(H,47,49)
InChIKeyNIBRDTDXGHPPDS-UHFFFAOYSA-N
XLogP4.47
TPSA172.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

[1-[3-Fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol
CID 71766886
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-propan-2-ylethane-1,2-diamine
CID 71558885
[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-3-yl]methanamine
CID 89914582
US20230399327, Example 108
CID 167049799
TLR7 agonist 19
CID 166685067
6-(2-Fluoro-6-methoxyphenyl)-1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 162644299
1-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N-methylpiperidin-4-amine
CID 162644720
[1-[3-Fluoro-4-[[2-(1-methylpiperidin-4-yl)oxy-1,6-naphthyridin-7-yl]amino]phenyl]pyrazol-3-yl]methanol
CID 166636193
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S)-1-hydroxypropan-2-yl]amino]-1,6-naphthyridine-2-carboxamide
CID 73334774
3-Methoxy-2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propan-1-ol
CID 73386787
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387063
2-[4-[4-[[8-(Cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol
CID 73387067

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol (CID 123891422) is 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol is COc1ccc(-c2cc3nccnc3c(NCC3CCCNC3C(CO)n3cc(-c4cc5nccnc5c(NCC5CCCNC5)n4)cn3)n2)cc1F.
What is the InChIKey of 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol?
The InChIKey is NIBRDTDXGHPPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN12O2/c1-53-33-7-6-24(14-27(33)39)28-15-30-36(45-13-10-41-30)38(49-28)47-19-25-5-3-9-43-34(25)32(22-52)51-21-26(20-48-51)29-16-31-35(44-12-11-42-31)37(50-29)46-18-23-4-2-8-40-17-23/h6-7,10-16,20-21,23,25,32,34,40,43,52H,2-5,8-9,17-19,22H2,1H3,(H,46,50)(H,47,49).
What are the key properties of 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol?
2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol has a molecular weight of 718.84 g/mol, XLogP of 4.47, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[7-(3-fluoro-4-methoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-2-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 123891422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).