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

C20H15N5OS — CID 44564791

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C20H15N5OS/c1-26-20-24-17-14(10-11-21-17)18(25-20)22-13-8-6-12(7-9-13)19-23-15-4-2-3-5-16(15)27-19/h2-11H,1H3,(H2,21,22,24,25)
InChIKeyOJBMEBMIUCBAAE-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.99
Rot. Bonds4

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 44564791) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID44564791
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C20H15N5OS/c1-26-20-24-17-14(10-11-21-17)18(25-20)22-13-8-6-12(7-9-13)19-23-15-4-2-3-5-16(15)27-19/h2-11H,1H3,(H2,21,22,24,25)
InChIKeyOJBMEBMIUCBAAE-UHFFFAOYSA-N
XLogP4.99
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 44564791) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OJBMEBMIUCBAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-26-20-24-17-14(10-11-21-17)18(25-20)22-13-8-6-12(7-9-13)19-23-15-4-2-3-5-16(15)27-19/h2-11H,1H3,(H2,21,22,24,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 373.44 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44564791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).