2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile

C29H34FN9O — CID 170262034

IUPAC2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCN[C@@H]1CCCN(c2nccn3c(-c4ccc(NCC(C)(C)O)c(NN)c4)c(-c4ccc(C#N)c(F)c4)nc23)C1
InChIInChI=1S/C29H34FN9O/c1-29(2,40)17-35-23-9-8-19(14-24(23)37-32)26-25(18-6-7-20(15-31)22(30)13-18)36-28-27(34-10-12-39(26)28)38-11-4-5-21(16-38)33-3/h6-10,12-14,21,33,35,37,40H,4-5,11,16-17,32H2,1-3H3/t21-/m1/s1
InChIKeySWXPPPJZQYIHTI-OAQYLSRUSA-N
MW543.65 g/mol
LogP3.73
Rot. Bonds8

About 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile

2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile (PubChem CID 170262034) has the molecular formula C29H34FN9O and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile
PubChem CID170262034
Molecular FormulaC29H34FN9O
Molecular Weight543.65 g/mol
Exact Mass543.29
IUPAC Name2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCN[C@@H]1CCCN(c2nccn3c(-c4ccc(NCC(C)(C)O)c(NN)c4)c(-c4ccc(C#N)c(F)c4)nc23)C1
InChIInChI=1S/C29H34FN9O/c1-29(2,40)17-35-23-9-8-19(14-24(23)37-32)26-25(18-6-7-20(15-31)22(30)13-18)36-28-27(34-10-12-39(26)28)38-11-4-5-21(16-38)33-3/h6-10,12-14,21,33,35,37,40H,4-5,11,16-17,32H2,1-3H3/t21-/m1/s1
InChIKeySWXPPPJZQYIHTI-OAQYLSRUSA-N
XLogP3.73
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile (CID 170262034) is 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile is CN[C@@H]1CCCN(c2nccn3c(-c4ccc(NCC(C)(C)O)c(NN)c4)c(-c4ccc(C#N)c(F)c4)nc23)C1.
What is the InChIKey of 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The InChIKey is SWXPPPJZQYIHTI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34FN9O/c1-29(2,40)17-35-23-9-8-19(14-24(23)37-32)26-25(18-6-7-20(15-31)22(30)13-18)36-28-27(34-10-12-39(26)28)38-11-4-5-21(16-38)33-3/h6-10,12-14,21,33,35,37,40H,4-5,11,16-17,32H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile has a molecular weight of 543.65 g/mol, XLogP of 3.73, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 170262034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).