N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H13N5S — CID 44565015

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H13N5S/c1-2-7-16-15(6-1)24-19(25-16)12-4-3-5-13(10-12)23-18-14-8-9-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKeyBMGGDZTXJBWQCN-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.98
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 44565015) has the molecular formula C19H13N5S and a molecular weight of 343.42 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID44565015
Molecular FormulaC19H13N5S
Molecular Weight343.42 g/mol
Exact Mass343.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H13N5S/c1-2-7-16-15(6-1)24-19(25-16)12-4-3-5-13(10-12)23-18-14-8-9-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKeyBMGGDZTXJBWQCN-UHFFFAOYSA-N
XLogP4.98
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 44565015) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BMGGDZTXJBWQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S/c1-2-7-16-15(6-1)24-19(25-16)12-4-3-5-13(10-12)23-18-14-8-9-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 343.42 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44565015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).