(2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol

C25H27BrF2N4O3S — CID 142188373

About (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 142188373) has the molecular formula C25H27BrF2N4O3S and a molecular weight of 581.48 g/mol. Its IUPAC name is (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol
• PubChem CID: 142188373
• Molecular Formula: C25H27BrF2N4O3S
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.10
• IUPAC Name: (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol
• SMILES: C=C(Cc1ccc(C(C)(F)F)cc1)CS(=O)(=O)c1cccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)c1
• InChI: InChI=1S/C25H27BrF2N4O3S/c1-16(11-18-7-9-19(10-8-18)25(3,27)28)15-36(34,35)21-6-4-5-20(12-21)31-24-29-13-22(26)23(32-24)30-17(2)14-33/h4-10,12-13,17,33H,1,11,14-15H2,2-3H3,(H2,29,30,31,32)/t17-/m1/s1
• InChIKey: FRNRFRQWXSXOFF-QGZVFWFLSA-N
• XLogP: 5.46
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol?

The IUPAC name of (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol (CID 142188373) is (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol.

What is the SMILES notation for (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol?

The canonical SMILES for (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol is C=C(Cc1ccc(C(C)(F)F)cc1)CS(=O)(=O)c1cccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)c1.

What is the InChIKey of (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol?

The InChIKey is FRNRFRQWXSXOFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27BrF2N4O3S/c1-16(11-18-7-9-19(10-8-18)25(3,27)28)15-36(34,35)21-6-4-5-20(12-21)31-24-29-13-22(26)23(32-24)30-17(2)14-33/h4-10,12-13,17,33H,1,11,14-15H2,2-3H3,(H2,29,30,31,32)/t17-/m1/s1.

What are the key properties of (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol?

(2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 581.48 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 142188373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).