4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile

C31H43N9O — CID 129156597

IUPAC4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile
SMILESCN1CCN([C@@H]2CCCN(c3cnc(CN)c(Nc4ccc(C5(C#N)CCN(C6CCCC6)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C31H43N9O/c1-37-17-18-40(30(37)41)26-7-4-14-39(21-26)28-20-34-27(19-32)29(36-28)35-24-10-8-23(9-11-24)31(22-33)12-15-38(16-13-31)25-5-2-3-6-25/h8-11,20,25-26H,2-7,12-19,21,32H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeyWTTTVZUHBKWXAA-AREMUKBSSA-N
MW557.75 g/mol
LogP3.81
Rot. Bonds7

About 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile

4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile (PubChem CID 129156597) has the molecular formula C31H43N9O and a molecular weight of 557.75 g/mol. Its IUPAC name is 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile
PubChem CID129156597
Molecular FormulaC31H43N9O
Molecular Weight557.75 g/mol
Exact Mass557.36
IUPAC Name4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile
SMILESCN1CCN([C@@H]2CCCN(c3cnc(CN)c(Nc4ccc(C5(C#N)CCN(C6CCCC6)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C31H43N9O/c1-37-17-18-40(30(37)41)26-7-4-14-39(21-26)28-20-34-27(19-32)29(36-28)35-24-10-8-23(9-11-24)31(22-33)12-15-38(16-13-31)25-5-2-3-6-25/h8-11,20,25-26H,2-7,12-19,21,32H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeyWTTTVZUHBKWXAA-AREMUKBSSA-N
XLogP3.81
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.75
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile?
The IUPAC name of 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile (CID 129156597) is 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile is CN1CCN([C@@H]2CCCN(c3cnc(CN)c(Nc4ccc(C5(C#N)CCN(C6CCCC6)CC5)cc4)n3)C2)C1=O.
What is the InChIKey of 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile?
The InChIKey is WTTTVZUHBKWXAA-AREMUKBSSA-N. The full InChI is InChI=1S/C31H43N9O/c1-37-17-18-40(30(37)41)26-7-4-14-39(21-26)28-20-34-27(19-32)29(36-28)35-24-10-8-23(9-11-24)31(22-33)12-15-38(16-13-31)25-5-2-3-6-25/h8-11,20,25-26H,2-7,12-19,21,32H2,1H3,(H,35,36)/t26-/m1/s1.
What are the key properties of 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile?
4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile has a molecular weight of 557.75 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(aminomethyl)-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1-cyclopentylpiperidine-4-carbonitrile is sourced from PubChem (CID 129156597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).