6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine

C35H42N12 — CID 157423005

About 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine

6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine (PubChem CID 157423005) has the molecular formula C35H42N12 and a molecular weight of 630.81 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
• PubChem CID: 157423005
• Molecular Formula: C35H42N12
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.37
• IUPAC Name: 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
• SMILES: C/C=C/c1nccc(Nc2cc(C)[nH]n2)n1.C=CCc1ccc(/C=C/c2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
• InChI: InChI=1S/C24H29N7.C11H13N5/c1-4-5-19-6-8-20(9-7-19)10-11-21-25-22(26-23-16-18(2)28-29-23)17-24(27-21)31-14-12-30(3)13-15-31;1-3-4-9-12-6-5-10(13-9)14-11-7-8(2)15-16-11/h4,6-11,16-17H,1,5,12-15H2,2-3H3,(H2,25,26,27,28,29);3-7H,1-2H3,(H2,12,13,14,15,16)/b11-10+;4-3+
• InChIKey: BPQBNFHLLDXVIJ-REEBLWFRSA-N
• XLogP: 6.19
• TPSA: 139.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine?

The IUPAC name of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine (CID 157423005) is 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine?

The canonical SMILES for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine is C/C=C/c1nccc(Nc2cc(C)[nH]n2)n1.C=CCc1ccc(/C=C/c2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.

What is the InChIKey of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine?

The InChIKey is BPQBNFHLLDXVIJ-REEBLWFRSA-N. The full InChI is InChI=1S/C24H29N7.C11H13N5/c1-4-5-19-6-8-20(9-7-19)10-11-21-25-22(26-23-16-18(2)28-29-23)17-24(27-21)31-14-12-30(3)13-15-31;1-3-4-9-12-6-5-10(13-9)14-11-7-8(2)15-16-11/h4,6-11,16-17H,1,5,12-15H2,2-3H3,(H2,25,26,27,28,29);3-7H,1-2H3,(H2,12,13,14,15,16)/b11-10+;4-3+.

What are the key properties of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine?

6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine has a molecular weight of 630.81 g/mol, XLogP of 6.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine is sourced from PubChem (CID 157423005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).