5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine

C24H19FN4S — CID 68725661

IUPAC5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
SMILESNc1nc(NCc2ccc(F)cc2)c2c(Cc3cc4ccccc4s3)cccc2n1
InChIInChI=1S/C24H19FN4S/c25-18-10-8-15(9-11-18)14-27-23-22-17(5-3-6-20(22)28-24(26)29-23)13-19-12-16-4-1-2-7-21(16)30-19/h1-12H,13-14H2,(H3,26,27,28,29)
InChIKeyIIEGKFHWPSCLSD-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.77
Rot. Bonds5

About 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine

5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine (PubChem CID 68725661) has the molecular formula C24H19FN4S and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
PubChem CID68725661
Molecular FormulaC24H19FN4S
Molecular Weight414.51 g/mol
Exact Mass414.13
IUPAC Name5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
SMILESNc1nc(NCc2ccc(F)cc2)c2c(Cc3cc4ccccc4s3)cccc2n1
InChIInChI=1S/C24H19FN4S/c25-18-10-8-15(9-11-18)14-27-23-22-17(5-3-6-20(22)28-24(26)29-23)13-19-12-16-4-1-2-7-21(16)30-19/h1-12H,13-14H2,(H3,26,27,28,29)
InChIKeyIIEGKFHWPSCLSD-UHFFFAOYSA-N
XLogP5.77
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine (CID 68725661) is 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine is Nc1nc(NCc2ccc(F)cc2)c2c(Cc3cc4ccccc4s3)cccc2n1.
What is the InChIKey of 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
The InChIKey is IIEGKFHWPSCLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4S/c25-18-10-8-15(9-11-18)14-27-23-22-17(5-3-6-20(22)28-24(26)29-23)13-19-12-16-4-1-2-7-21(16)30-19/h1-12H,13-14H2,(H3,26,27,28,29).
What are the key properties of 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine?
5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine has a molecular weight of 414.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 68725661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).