3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile

C23H27N9 — CID 118053774

IUPAC3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile
SMILESN#Cc1cccc([C@@H](NC2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c1
InChIInChI=1S/C23H27N9/c24-12-16-3-1-4-17(11-16)22(30-19-5-2-6-19)31-7-9-32(10-8-31)23-20(18-13-28-29-14-18)21(25)26-15-27-23/h1,3-4,11,13-15,19,22,30H,2,5-10H2,(H,28,29)(H2,25,26,27)/t22-/m0/s1
InChIKeyGAJGTZGPVVKZRU-QFIPXVFZSA-N
MW429.53 g/mol
LogP2.28
Rot. Bonds6

About 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile

3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile (PubChem CID 118053774) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile
PubChem CID118053774
Molecular FormulaC23H27N9
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile
SMILESN#Cc1cccc([C@@H](NC2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c1
InChIInChI=1S/C23H27N9/c24-12-16-3-1-4-17(11-16)22(30-19-5-2-6-19)31-7-9-32(10-8-31)23-20(18-13-28-29-14-18)21(25)26-15-27-23/h1,3-4,11,13-15,19,22,30H,2,5-10H2,(H,28,29)(H2,25,26,27)/t22-/m0/s1
InChIKeyGAJGTZGPVVKZRU-QFIPXVFZSA-N
XLogP2.28
TPSA122.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile?
The IUPAC name of 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile (CID 118053774) is 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile is N#Cc1cccc([C@@H](NC2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c1.
What is the InChIKey of 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile?
The InChIKey is GAJGTZGPVVKZRU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27N9/c24-12-16-3-1-4-17(11-16)22(30-19-5-2-6-19)31-7-9-32(10-8-31)23-20(18-13-28-29-14-18)21(25)26-15-27-23/h1,3-4,11,13-15,19,22,30H,2,5-10H2,(H,28,29)(H2,25,26,27)/t22-/m0/s1.
What are the key properties of 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile?
3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile has a molecular weight of 429.53 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile is sourced from PubChem (CID 118053774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).