(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

C27H30N6O3S — CID 155523088

IUPAC(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C27H30N6O3S/c1-20-17-23(5-4-11-28)18-21(2)26(20)36-25-10-12-29-27(31-25)30-24-8-6-22(7-9-24)19-32-13-15-33(16-14-32)37(3,34)35/h4-10,12,17-18H,13-16,19H2,1-3H3,(H,29,30,31)/b5-4+
InChIKeySPQWDVLQSPPBAJ-SNAWJCMRSA-N
MW518.64 g/mol
LogP4.24
Rot. Bonds8

About (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (PubChem CID 155523088) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
PubChem CID155523088
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C27H30N6O3S/c1-20-17-23(5-4-11-28)18-21(2)26(20)36-25-10-12-29-27(31-25)30-24-8-6-22(7-9-24)19-32-13-15-33(16-14-32)37(3,34)35/h4-10,12,17-18H,13-16,19H2,1-3H3,(H,29,30,31)/b5-4+
InChIKeySPQWDVLQSPPBAJ-SNAWJCMRSA-N
XLogP4.24
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (CID 155523088) is (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The InChIKey is SPQWDVLQSPPBAJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-20-17-23(5-4-11-28)18-21(2)26(20)36-25-10-12-29-27(31-25)30-24-8-6-22(7-9-24)19-32-13-15-33(16-14-32)37(3,34)35/h4-10,12,17-18H,13-16,19H2,1-3H3,(H,29,30,31)/b5-4+.
What are the key properties of (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile has a molecular weight of 518.64 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 155523088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).