4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine

C27H29N7O4S — CID 166632713

IUPAC4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCC(NS(N)(=O)=O)C3)cc2)nc2c1COC2
InChIInChI=1S/C27H29N7O4S/c1-17-12-19(4-3-10-28)13-18(2)25(17)38-26-23-15-37-16-24(23)31-27(32-26)30-20-5-7-22(8-6-20)34-11-9-21(14-34)33-39(29,35)36/h3-8,12-13,21,33H,9,11,14-16H2,1-2H3,(H2,29,35,36)(H,30,31,32)/b4-3+
InChIKeySWBGGTKKECRUMT-ONEGZZNKSA-N
MW547.64 g/mol
LogP3.57
Rot. Bonds8

About 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine

4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine (PubChem CID 166632713) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine
PubChem CID166632713
Molecular FormulaC27H29N7O4S
Molecular Weight547.64 g/mol
Exact Mass547.20
IUPAC Name4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCC(NS(N)(=O)=O)C3)cc2)nc2c1COC2
InChIInChI=1S/C27H29N7O4S/c1-17-12-19(4-3-10-28)13-18(2)25(17)38-26-23-15-37-16-24(23)31-27(32-26)30-20-5-7-22(8-6-20)34-11-9-21(14-34)33-39(29,35)36/h3-8,12-13,21,33H,9,11,14-16H2,1-2H3,(H2,29,35,36)(H,30,31,32)/b4-3+
InChIKeySWBGGTKKECRUMT-ONEGZZNKSA-N
XLogP3.57
TPSA155.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.57
H-Bond Donors ≤ 53
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 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?
The IUPAC name of 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine (CID 166632713) is 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCC(NS(N)(=O)=O)C3)cc2)nc2c1COC2.
What is the InChIKey of 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?
The InChIKey is SWBGGTKKECRUMT-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-17-12-19(4-3-10-28)13-18(2)25(17)38-26-23-15-37-16-24(23)31-27(32-26)30-20-5-7-22(8-6-20)34-11-9-21(14-34)33-39(29,35)36/h3-8,12-13,21,33H,9,11,14-16H2,1-2H3,(H2,29,35,36)(H,30,31,32)/b4-3+.
What are the key properties of 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?
4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine has a molecular weight of 547.64 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine is sourced from PubChem (CID 166632713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).