(3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol

C25H30F2N8O2 — CID 59069723

About (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol

(3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol (PubChem CID 59069723) has the molecular formula C25H30F2N8O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
• PubChem CID: 59069723
• Molecular Formula: C25H30F2N8O2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.25
• IUPAC Name: (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
• SMILES: Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2C[C@H](O)[C@@H](O)C2)nc(N)n1
• InChI: InChI=1S/C25H30F2N8O2/c1-16-17(3-2-4-32-5-7-33(8-6-32)20-10-18(26)9-19(27)11-20)13-29-35(16)24-12-23(30-25(28)31-24)34-14-21(36)22(37)15-34/h2-3,9-13,21-22,36-37H,4-8,14-15H2,1H3,(H2,28,30,31)/b3-2+/t21-,22-/m0/s1
• InChIKey: CWDHFOWPAQODGC-DLRULAHXSA-N
• XLogP: 1.21
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?

The IUPAC name of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol (CID 59069723) is (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol.

What is the SMILES notation for (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?

The canonical SMILES for (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol is Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2C[C@H](O)[C@@H](O)C2)nc(N)n1.

What is the InChIKey of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?

The InChIKey is CWDHFOWPAQODGC-DLRULAHXSA-N. The full InChI is InChI=1S/C25H30F2N8O2/c1-16-17(3-2-4-32-5-7-33(8-6-32)20-10-18(26)9-19(27)11-20)13-29-35(16)24-12-23(30-25(28)31-24)34-14-21(36)22(37)15-34/h2-3,9-13,21-22,36-37H,4-8,14-15H2,1H3,(H2,28,30,31)/b3-2+/t21-,22-/m0/s1.

What are the key properties of (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol?

(3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 512.57 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 59069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).