pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid

C129H144F5N35O8 — CID 173361723

IUPACpentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid
SMILESFc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/5C25H28FN7.2C2H2O4/c5*26-21-6-4-20(5-7-21)18-33-22-3-1-10-27-24(22)31-23(33)17-19-8-14-32(15-9-19)16-13-30-25-28-11-2-12-29-25;2*3-1(4)2(5)6/h5*1-7,10-12,19H,8-9,13-18H2,(H,28,29,30);2*(H,3,4)(H,5,6)
InChIKeyRQSXPAJRJJHLCT-UHFFFAOYSA-N
MW2407.80 g/mol
LogP17.19
Rot. Bonds40

About pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid

pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid (PubChem CID 173361723) has the molecular formula C129H144F5N35O8 and a molecular weight of 2407.80 g/mol. Its IUPAC name is pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid.

Molecular Properties

Compound Namepentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid
PubChem CID173361723
Molecular FormulaC129H144F5N35O8
Molecular Weight2407.80 g/mol
Exact Mass2406.19
IUPAC Namepentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid
SMILESFc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/5C25H28FN7.2C2H2O4/c5*26-21-6-4-20(5-7-21)18-33-22-3-1-10-27-24(22)31-23(33)17-19-8-14-32(15-9-19)16-13-30-25-28-11-2-12-29-25;2*3-1(4)2(5)6/h5*1-7,10-12,19H,8-9,13-18H2,(H,28,29,30);2*(H,3,4)(H,5,6)
InChIKeyRQSXPAJRJJHLCT-UHFFFAOYSA-N
XLogP17.19
TPSA508.00 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds40
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002407.80
LogP ≤ 517.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid?
The IUPAC name of pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid (CID 173361723) is pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid.
What is the SMILES notation for pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid?
The canonical SMILES for pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid is Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCNc4ncccn4)CC3)nc3ncccc32)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid?
The InChIKey is RQSXPAJRJJHLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/5C25H28FN7.2C2H2O4/c5*26-21-6-4-20(5-7-21)18-33-22-3-1-10-27-24(22)31-23(33)17-19-8-14-32(15-9-19)16-13-30-25-28-11-2-12-29-25;2*3-1(4)2(5)6/h5*1-7,10-12,19H,8-9,13-18H2,(H,28,29,30);2*(H,3,4)(H,5,6).
What are the key properties of pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid?
pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid has a molecular weight of 2407.80 g/mol, XLogP of 17.19, 40 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid is sourced from PubChem (CID 173361723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).