2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C35H37FN8O2 — CID 71553863

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn4ccnc34)nc2)CC1
InChIInChI=1S/C35H37FN8O2/c1-40-10-12-41(13-11-40)26-6-7-33(38-20-26)39-29-16-24(21-42-9-8-37-34(29)42)27-18-25(36)19-31(28(27)22-45)44-15-14-43-30-5-3-2-4-23(30)17-32(43)35(44)46/h6-9,16-21,45H,2-5,10-15,22H2,1H3,(H,38,39)
InChIKeyHWYFGZXVQGJRKL-UHFFFAOYSA-N
MW620.73 g/mol
LogP4.86
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71553863) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID71553863
Molecular FormulaC35H37FN8O2
Molecular Weight620.73 g/mol
Exact Mass620.30
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn4ccnc34)nc2)CC1
InChIInChI=1S/C35H37FN8O2/c1-40-10-12-41(13-11-40)26-6-7-33(38-20-26)39-29-16-24(21-42-9-8-37-34(29)42)27-18-25(36)19-31(28(27)22-45)44-15-14-43-30-5-3-2-4-23(30)17-32(43)35(44)46/h6-9,16-21,45H,2-5,10-15,22H2,1H3,(H,38,39)
InChIKeyHWYFGZXVQGJRKL-UHFFFAOYSA-N
XLogP4.86
TPSA94.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71553863) is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn4ccnc34)nc2)CC1.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is HWYFGZXVQGJRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-40-10-12-41(13-11-40)26-6-7-33(38-20-26)39-29-16-24(21-42-9-8-37-34(29)42)27-18-25(36)19-31(28(27)22-45)44-15-14-43-30-5-3-2-4-23(30)17-32(43)35(44)46/h6-9,16-21,45H,2-5,10-15,22H2,1H3,(H,38,39).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 620.73 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71553863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).