N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide

C22H17BrN6O2S — CID 89010614

IUPACN-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide
SMILESO=CNCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Br)c3)c21
InChIInChI=1S/C22H17BrN6O2S/c23-16-10-14(4-5-19(16)31-18-2-1-3-20-15(18)11-27-32-20)28-22-21-17(25-12-26-22)6-8-29(21)9-7-24-13-30/h1-6,8,10-13H,7,9H2,(H,24,30)(H,25,26,28)
InChIKeyRDSJXUCTQWKSEE-UHFFFAOYSA-N
MW509.39 g/mol
LogP5.09
Rot. Bonds8

About N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide

N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide (PubChem CID 89010614) has the molecular formula C22H17BrN6O2S and a molecular weight of 509.39 g/mol. Its IUPAC name is N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide
PubChem CID89010614
Molecular FormulaC22H17BrN6O2S
Molecular Weight509.39 g/mol
Exact Mass508.03
IUPAC NameN-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide
SMILESO=CNCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Br)c3)c21
InChIInChI=1S/C22H17BrN6O2S/c23-16-10-14(4-5-19(16)31-18-2-1-3-20-15(18)11-27-32-20)28-22-21-17(25-12-26-22)6-8-29(21)9-7-24-13-30/h1-6,8,10-13H,7,9H2,(H,24,30)(H,25,26,28)
InChIKeyRDSJXUCTQWKSEE-UHFFFAOYSA-N
XLogP5.09
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide?
The IUPAC name of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide (CID 89010614) is N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide?
The canonical SMILES for N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide is O=CNCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Br)c3)c21.
What is the InChIKey of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide?
The InChIKey is RDSJXUCTQWKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O2S/c23-16-10-14(4-5-19(16)31-18-2-1-3-20-15(18)11-27-32-20)28-22-21-17(25-12-26-22)6-8-29(21)9-7-24-13-30/h1-6,8,10-13H,7,9H2,(H,24,30)(H,25,26,28).
What are the key properties of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide?
N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide has a molecular weight of 509.39 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]formamide is sourced from PubChem (CID 89010614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).