4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile

C23H28N6 — CID 118152142

IUPAC4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NC[C@H]3CCNC3)ncc2N2CCC3(CC2)CC3)cc1
InChIInChI=1S/C23H28N6/c24-13-17-1-3-19(4-2-17)21-20(29-11-8-23(6-7-23)9-12-29)16-27-22(28-21)26-15-18-5-10-25-14-18/h1-4,16,18,25H,5-12,14-15H2,(H,26,27,28)/t18-/m0/s1
InChIKeyZUINOOGAQUPFPY-SFHVURJKSA-N
MW388.52 g/mol
LogP3.42
Rot. Bonds5

About 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile

4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 118152142) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
PubChem CID118152142
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NC[C@H]3CCNC3)ncc2N2CCC3(CC2)CC3)cc1
InChIInChI=1S/C23H28N6/c24-13-17-1-3-19(4-2-17)21-20(29-11-8-23(6-7-23)9-12-29)16-27-22(28-21)26-15-18-5-10-25-14-18/h1-4,16,18,25H,5-12,14-15H2,(H,26,27,28)/t18-/m0/s1
InChIKeyZUINOOGAQUPFPY-SFHVURJKSA-N
XLogP3.42
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile (CID 118152142) is 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NC[C@H]3CCNC3)ncc2N2CCC3(CC2)CC3)cc1.
What is the InChIKey of 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is ZUINOOGAQUPFPY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N6/c24-13-17-1-3-19(4-2-17)21-20(29-11-8-23(6-7-23)9-12-29)16-27-22(28-21)26-15-18-5-10-25-14-18/h1-4,16,18,25H,5-12,14-15H2,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 388.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118152142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).