3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane

C24H31N9 — CID 159965770

IUPAC3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane
SMILESC.N#Cc1cccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c1
InChIInChI=1S/C23H27N9.CH4/c24-12-17-3-1-4-18(11-17)20(15-30-5-2-6-30)31-7-9-32(10-8-31)23-21(19-13-28-29-14-19)22(25)26-16-27-23;/h1,3-4,11,13-14,16,20H,2,5-10,15H2,(H,28,29)(H2,25,26,27);1H4/t20-;/m1./s1
InChIKeyODXHOATZMMOHPP-VEIFNGETSA-N
MW445.58 g/mol
LogP2.53
Rot. Bonds6

About 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane

3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane (PubChem CID 159965770) has the molecular formula C24H31N9 and a molecular weight of 445.58 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane.

Molecular Properties

Compound Name3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane
PubChem CID159965770
Molecular FormulaC24H31N9
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC Name3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane
SMILESC.N#Cc1cccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c1
InChIInChI=1S/C23H27N9.CH4/c24-12-17-3-1-4-18(11-17)20(15-30-5-2-6-30)31-7-9-32(10-8-31)23-21(19-13-28-29-14-19)22(25)26-16-27-23;/h1,3-4,11,13-14,16,20H,2,5-10,15H2,(H,28,29)(H2,25,26,27);1H4/t20-;/m1./s1
InChIKeyODXHOATZMMOHPP-VEIFNGETSA-N
XLogP2.53
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 89446803
3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile
CID 118053774
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 78094598
6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
CID 89446794
6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516562
6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
CID 89446627
4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid
CID 142798816
methyl 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89446656
6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 89446815
6-[4-(2-amino-1-phenylethyl)piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446774
6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 163626376
3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118725474

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane?
The IUPAC name of 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane (CID 159965770) is 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane.
What is the SMILES notation for 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane?
The canonical SMILES for 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane is C.N#Cc1cccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c1.
What is the InChIKey of 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane?
The InChIKey is ODXHOATZMMOHPP-VEIFNGETSA-N. The full InChI is InChI=1S/C23H27N9.CH4/c24-12-17-3-1-4-18(11-17)20(15-30-5-2-6-30)31-7-9-32(10-8-31)23-21(19-13-28-29-14-19)22(25)26-16-27-23;/h1,3-4,11,13-14,16,20H,2,5-10,15H2,(H,28,29)(H2,25,26,27);1H4/t20-;/m1./s1.
What are the key properties of 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane?
3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane has a molecular weight of 445.58 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane is sourced from PubChem (CID 159965770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).