(E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile

C28H30N6O4S — CID 166634707

IUPAC(E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2c1COC2
InChIInChI=1S/C28H30N6O4S/c1-19-15-21(5-4-10-29)16-20(2)26(19)38-27-24-17-37-18-25(24)31-28(32-27)30-22-6-8-23(9-7-22)33-11-13-34(14-12-33)39(3,35)36/h4-9,15-16H,11-14,17-18H2,1-3H3,(H,30,31,32)/b5-4+
InChIKeyLTDZOUYQYINDNQ-SNAWJCMRSA-N
MW546.65 g/mol
LogP4.28
Rot. Bonds7

About (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile

(E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile (PubChem CID 166634707) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile
PubChem CID166634707
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name(E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2c1COC2
InChIInChI=1S/C28H30N6O4S/c1-19-15-21(5-4-10-29)16-20(2)26(19)38-27-24-17-37-18-25(24)31-28(32-27)30-22-6-8-23(9-7-22)33-11-13-34(14-12-33)39(3,35)36/h4-9,15-16H,11-14,17-18H2,1-3H3,(H,30,31,32)/b5-4+
InChIKeyLTDZOUYQYINDNQ-SNAWJCMRSA-N
XLogP4.28
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile (CID 166634707) is (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2c1COC2.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?
The InChIKey is LTDZOUYQYINDNQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-19-15-21(5-4-10-29)16-20(2)26(19)38-27-24-17-37-18-25(24)31-28(32-27)30-22-6-8-23(9-7-22)33-11-13-34(14-12-33)39(3,35)36/h4-9,15-16H,11-14,17-18H2,1-3H3,(H,30,31,32)/b5-4+.
What are the key properties of (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile?
(E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile has a molecular weight of 546.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 166634707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).