6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine

C32H36F2N8 — CID 59069673

About 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine

6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine (PubChem CID 59069673) has the molecular formula C32H36F2N8 and a molecular weight of 570.69 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
• PubChem CID: 59069673
• Molecular Formula: C32H36F2N8
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
• SMILES: Cc1ccc(CNc2cc(N3CCC3)nc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(F)c5)CC4)c3C)n2)cc1
• InChI: InChI=1S/C32H36F2N8/c1-23-6-8-25(9-7-23)21-35-30-20-31(41-11-4-12-41)38-32(37-30)42-24(2)26(22-36-42)5-3-10-39-13-15-40(16-14-39)29-18-27(33)17-28(34)19-29/h3,5-9,17-20,22H,4,10-16,21H2,1-2H3,(H,35,37,38)/b5-3+
• InChIKey: WRPWDCGJWOTNHX-HWKANZROSA-N
• XLogP: 5.21
• TPSA: 65.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?

The IUPAC name of 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine (CID 59069673) is 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?

The canonical SMILES for 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine is Cc1ccc(CNc2cc(N3CCC3)nc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(F)c5)CC4)c3C)n2)cc1.

What is the InChIKey of 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?

The InChIKey is WRPWDCGJWOTNHX-HWKANZROSA-N. The full InChI is InChI=1S/C32H36F2N8/c1-23-6-8-25(9-7-23)21-35-30-20-31(41-11-4-12-41)38-32(37-30)42-24(2)26(22-36-42)5-3-10-39-13-15-40(16-14-39)29-18-27(33)17-28(34)19-29/h3,5-9,17-20,22H,4,10-16,21H2,1-2H3,(H,35,37,38)/b5-3+.

What are the key properties of 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?

6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 570.69 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 59069673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).