2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine

C24H22N4OS — CID 166120094

IUPAC2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(-n4cccc4)cc3)nc(-c3ccoc3)nc2s1
InChIInChI=1S/C24H22N4OS/c1-17-15-21-23(26-22(27-24(21)30-17)19-10-14-29-16-19)25-11-4-5-18-6-8-20(9-7-18)28-12-2-3-13-28/h2-3,6-10,12-16H,4-5,11H2,1H3,(H,25,26,27)
InChIKeySRBIKGCEGQOAPE-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.10
Rot. Bonds7

About 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine

2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166120094) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID166120094
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(-n4cccc4)cc3)nc(-c3ccoc3)nc2s1
InChIInChI=1S/C24H22N4OS/c1-17-15-21-23(26-22(27-24(21)30-17)19-10-14-29-16-19)25-11-4-5-18-6-8-20(9-7-18)28-12-2-3-13-28/h2-3,6-10,12-16H,4-5,11H2,1H3,(H,25,26,27)
InChIKeySRBIKGCEGQOAPE-UHFFFAOYSA-N
XLogP6.10
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine (CID 166120094) is 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCCCc3ccc(-n4cccc4)cc3)nc(-c3ccoc3)nc2s1.
What is the InChIKey of 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SRBIKGCEGQOAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-17-15-21-23(26-22(27-24(21)30-17)19-10-14-29-16-19)25-11-4-5-18-6-8-20(9-7-18)28-12-2-3-13-28/h2-3,6-10,12-16H,4-5,11H2,1H3,(H,25,26,27).
What are the key properties of 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine?
2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 414.53 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-yl)-6-methyl-N-[3-(4-pyrrol-1-ylphenyl)propyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166120094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).