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

C19H13N5S — CID 44564789

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
InChIInChI=1S/C19H13N5S/c1-2-4-16-15(3-1)24-19(25-16)12-5-7-13(8-6-12)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKeyCZUVMGAHFHQKLM-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.98
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 44564789) has the molecular formula C19H13N5S and a molecular weight of 343.42 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID44564789
Molecular FormulaC19H13N5S
Molecular Weight343.42 g/mol
Exact Mass343.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
InChIInChI=1S/C19H13N5S/c1-2-4-16-15(3-1)24-19(25-16)12-5-7-13(8-6-12)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKeyCZUVMGAHFHQKLM-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-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 44564789) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CZUVMGAHFHQKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S/c1-2-4-16-15(3-1)24-19(25-16)12-5-7-13(8-6-12)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-(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-[4-(1,3-benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44564789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).