3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile

C25H29N7O — CID 50942837

IUPAC3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1
InChIInChI=1S/C25H29N7O/c26-12-9-24(33)31-17-15-30(16-18-31)21-7-4-8-22-20(21)11-14-32(22)23-10-13-27-25(29-23)28-19-5-2-1-3-6-19/h4,7-8,10-11,13-14,19H,1-3,5-6,9,15-18H2,(H,27,28,29)
InChIKeyPWNHYYNPMDGJIU-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.73
Rot. Bonds5

About 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 50942837) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
PubChem CID50942837
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1
InChIInChI=1S/C25H29N7O/c26-12-9-24(33)31-17-15-30(16-18-31)21-7-4-8-22-20(21)11-14-32(22)23-10-13-27-25(29-23)28-19-5-2-1-3-6-19/h4,7-8,10-11,13-14,19H,1-3,5-6,9,15-18H2,(H,27,28,29)
InChIKeyPWNHYYNPMDGJIU-UHFFFAOYSA-N
XLogP3.73
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile (CID 50942837) is 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1.
What is the InChIKey of 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is PWNHYYNPMDGJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c26-12-9-24(33)31-17-15-30(16-18-31)21-7-4-8-22-20(21)11-14-32(22)23-10-13-27-25(29-23)28-19-5-2-1-3-6-19/h4,7-8,10-11,13-14,19H,1-3,5-6,9,15-18H2,(H,27,28,29).
What are the key properties of 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 443.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 50942837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).