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

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 Name: 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
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide
• SMILES: C=C/C(c1nc(C(=O)Nc2cc(O)cc3ccccc23)cc(N2CCNCC2)n1)=c1\c(=C)cnn1C.CC#N
• InChI: 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-
• InChIKey: ZBPGWACUGFXOMW-RKVLWQGQSA-N
• XLogP: 2.06
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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).