2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol

C34H38FN9O2 — CID 123618059

About 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol

2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol (PubChem CID 123618059) has the molecular formula C34H38FN9O2 and a molecular weight of 623.74 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]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol
• PubChem CID: 123618059
• Molecular Formula: C34H38FN9O2
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.31
• IUPAC Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol
• SMILES: CN1CCN(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5O)c4CO)cn4ccnc34)nc2)CC1
• InChI: InChI=1S/C34H38FN9O2/c1-40-10-12-41(13-11-40)24-6-7-31(37-19-24)39-32-33-36-8-9-42(33)20-27(38-32)25-17-23(35)18-29(26(25)21-45)44-15-14-43-28-5-3-2-4-22(28)16-30(43)34(44)46/h6-9,16-20,34,45-46H,2-5,10-15,21H2,1H3,(H,37,38,39)
• InChIKey: DZDXRNDAABJZSJ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 110.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol?

The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol (CID 123618059) is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol.

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]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol?

The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol is CN1CCN(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5O)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]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol?

The InChIKey is DZDXRNDAABJZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN9O2/c1-40-10-12-41(13-11-40)24-6-7-31(37-19-24)39-32-33-36-8-9-42(33)20-27(38-32)25-17-23(35)18-29(26(25)21-45)44-15-14-43-28-5-3-2-4-22(28)16-30(43)34(44)46/h6-9,16-20,34,45-46H,2-5,10-15,21H2,1H3,(H,37,38,39).

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]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol?

2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol has a molecular weight of 623.74 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol is sourced from PubChem (CID 123618059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).