(E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C28H31FN6O3S — CID 175172720

IUPAC(E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)c(F)c2)n1
InChIInChI=1S/C28H31FN6O3S/c1-19(2)39(36,37)35-14-12-34(13-15-35)25-8-7-23(18-24(25)29)32-28-31-11-9-26(33-28)38-27-20(3)16-22(6-5-10-30)17-21(27)4/h5-9,11,16-19H,12-15H2,1-4H3,(H,31,32,33)/b6-5+
InChIKeyMAJOHWJBKUBJJW-AATRIKPKSA-N
MW550.66 g/mol
LogP5.17
Rot. Bonds8

About (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 175172720) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 g/mol. Its IUPAC name is (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID175172720
Molecular FormulaC28H31FN6O3S
Molecular Weight550.66 g/mol
Exact Mass550.22
IUPAC Name(E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)c(F)c2)n1
InChIInChI=1S/C28H31FN6O3S/c1-19(2)39(36,37)35-14-12-34(13-15-35)25-8-7-23(18-24(25)29)32-28-31-11-9-26(33-28)38-27-20(3)16-22(6-5-10-30)17-21(27)4/h5-9,11,16-19H,12-15H2,1-4H3,(H,31,32,33)/b6-5+
InChIKeyMAJOHWJBKUBJJW-AATRIKPKSA-N
XLogP5.17
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 175172720) is (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)c(F)c2)n1.
What is the InChIKey of (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is MAJOHWJBKUBJJW-AATRIKPKSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-19(2)39(36,37)35-14-12-34(13-15-35)25-8-7-23(18-24(25)29)32-28-31-11-9-26(33-28)38-27-20(3)16-22(6-5-10-30)17-21(27)4/h5-9,11,16-19H,12-15H2,1-4H3,(H,31,32,33)/b6-5+.
What are the key properties of (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 550.66 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[3-fluoro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 175172720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).