4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole

C23H18N4OS — CID 70693668

IUPAC4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(Oc4ccc(Cc5cscn5)cc4)ncnc32)cc1
InChIInChI=1S/C23H18N4OS/c1-2-4-18(5-3-1)13-27-11-10-21-22(27)24-15-25-23(21)28-20-8-6-17(7-9-20)12-19-14-29-16-26-19/h1-11,14-16H,12-13H2
InChIKeyBNKNRDNUYUKMPX-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.32
Rot. Bonds6

About 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole

4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole (PubChem CID 70693668) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole
PubChem CID70693668
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(Oc4ccc(Cc5cscn5)cc4)ncnc32)cc1
InChIInChI=1S/C23H18N4OS/c1-2-4-18(5-3-1)13-27-11-10-21-22(27)24-15-25-23(21)28-20-8-6-17(7-9-20)12-19-14-29-16-26-19/h1-11,14-16H,12-13H2
InChIKeyBNKNRDNUYUKMPX-UHFFFAOYSA-N
XLogP5.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole (CID 70693668) is 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole is c1ccc(Cn2ccc3c(Oc4ccc(Cc5cscn5)cc4)ncnc32)cc1.
What is the InChIKey of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole?
The InChIKey is BNKNRDNUYUKMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-2-4-18(5-3-1)13-27-11-10-21-22(27)24-15-25-23(21)28-20-8-6-17(7-9-20)12-19-14-29-16-26-19/h1-11,14-16H,12-13H2.
What are the key properties of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole?
4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole has a molecular weight of 398.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]methyl]-1,3-thiazole is sourced from PubChem (CID 70693668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).