Skip to content

Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide

C29H30N8O2 — CID 156812070

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACacetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide
SMILESC=C/C(c1nc(C(=O)Nc2cc(O)cc3ccccc23)cc(N2CCNCC2)n1)=c1\c(=C)cnn1C.CC#N
InChIInChI=1S/C27H27N7O2.C2H3N/c1-4-20(25-17(2)16-29-33(25)3)26-30-23(15-24(32-26)34-11-9-28-10-12-34)27(36)31-22-14-19(35)13-18-7-5-6-8-21(18)22;1-2-3/h4-8,13-16,28,35H,1-2,9-12H2,3H3,(H,31,36);1H3/b25-20-;
InChIKeyZBPGWACUGFXOMW-RKVLWQGQSA-N
MW522.61 g/mol
LogP2.06
Rot. Bonds5

About Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide

Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide (PubChem CID 156812070) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameAcetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide
PubChem CID156812070
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Nameacetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide
SMILESC=C/C(c1nc(C(=O)Nc2cc(O)cc3ccccc23)cc(N2CCNCC2)n1)=c1\c(=C)cnn1C.CC#N
InChIInChI=1S/C27H27N7O2.C2H3N/c1-4-20(25-17(2)16-29-33(25)3)26-30-23(15-24(32-26)34-11-9-28-10-12-34)27(36)31-22-14-19(35)13-18-7-5-6-8-21(18)22;1-2-3/h4-8,13-16,28,35H,1-2,9-12H2,3H3,(H,31,36);1H3/b25-20-;
InChIKeyZBPGWACUGFXOMW-RKVLWQGQSA-N
XLogP2.06
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide 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 Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide (CID 156812070) is acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide is C=C/C(c1nc(C(=O)Nc2cc(O)cc3ccccc23)cc(N2CCNCC2)n1)=c1\c(=C)cnn1C.CC#N.
What is the InChIKey of Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide?
The InChIKey is ZBPGWACUGFXOMW-RKVLWQGQSA-N. The full InChI is InChI=1S/C27H27N7O2.C2H3N/c1-4-20(25-17(2)16-29-33(25)3)26-30-23(15-24(32-26)34-11-9-28-10-12-34)27(36)31-22-14-19(35)13-18-7-5-6-8-21(18)22;1-2-3/h4-8,13-16,28,35H,1-2,9-12H2,3H3,(H,31,36);1H3/b25-20-;.
What are the key properties of Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide?
Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 156812070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.