2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine

C78H87ClN22O — CID 165032947

About 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine

2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine (PubChem CID 165032947) has the molecular formula C78H87ClN22O and a molecular weight of 1384.16 g/mol. Its IUPAC name is 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine
• PubChem CID: 165032947
• Molecular Formula: C78H87ClN22O
• Molecular Weight: 1384.16 g/mol
• Exact Mass: 1382.71
• IUPAC Name: 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine
• SMILES: COc1ccc(CN2CCN(c3ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn3)CC2)cc1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CCN(Cc4ccc(Cl)nc4)CC3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)n1
• InChI: InChI=1S/C27H31N7O.C26H29N7.C25H27ClN8/c1-19-14-23(16-24-15-20(2)31-32-24)30-27(29-19)22-6-9-26(28-17-22)34-12-10-33(11-13-34)18-21-4-7-25(35-3)8-5-21;1-19-14-23(16-24-15-20(2)30-31-24)29-26(28-19)22-8-9-25(27-17-22)33-12-10-32(11-13-33)18-21-6-4-3-5-7-21;1-17-11-21(13-22-12-18(2)31-32-22)30-25(29-17)20-4-6-24(28-15-20)34-9-7-33(8-10-34)16-19-3-5-23(26)27-14-19/h4-9,14-15,17H,10-13,16,18H2,1-3H3,(H,31,32);3-9,14-15,17H,10-13,16,18H2,1-2H3,(H,30,31);3-6,11-12,14-15H,7-10,13,16H2,1-2H3,(H,31,32)
• InChIKey: MYERQMIBQHLUDR-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 243.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.16
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?

The IUPAC name of 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine (CID 165032947) is 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine.

What is the SMILES notation for 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?

The canonical SMILES for 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine is COc1ccc(CN2CCN(c3ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn3)CC2)cc1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CCN(Cc4ccc(Cl)nc4)CC3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)n1.

What is the InChIKey of 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?

The InChIKey is MYERQMIBQHLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O.C26H29N7.C25H27ClN8/c1-19-14-23(16-24-15-20(2)31-32-24)30-27(29-19)22-6-9-26(28-17-22)34-12-10-33(11-13-34)18-21-4-7-25(35-3)8-5-21;1-19-14-23(16-24-15-20(2)30-31-24)29-26(28-19)22-8-9-25(27-17-22)33-12-10-32(11-13-33)18-21-6-4-3-5-7-21;1-17-11-21(13-22-12-18(2)31-32-22)30-25(29-17)20-4-6-24(28-15-20)34-9-7-33(8-10-34)16-19-3-5-23(26)27-14-19/h4-9,14-15,17H,10-13,16,18H2,1-3H3,(H,31,32);3-9,14-15,17H,10-13,16,18H2,1-2H3,(H,30,31);3-6,11-12,14-15H,7-10,13,16H2,1-2H3,(H,31,32).

What are the key properties of 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?

2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine has a molecular weight of 1384.16 g/mol, XLogP of 11.43, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine;2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine is sourced from PubChem (CID 165032947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).