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

C21H17N5O2S — CID 44564817

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
InChIInChI=1S/C21H17N5O2S/c1-27-16-11-12(23-19-14-9-10-22-18(14)25-21(26-19)28-2)7-8-13(16)20-24-15-5-3-4-6-17(15)29-20/h3-11H,1-2H3,(H2,22,23,25,26)
InChIKeyAOUMXCXOJGAKLX-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.00
Rot. Bonds5

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

N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 44564817) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID44564817
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
InChIInChI=1S/C21H17N5O2S/c1-27-16-11-12(23-19-14-9-10-22-18(14)25-21(26-19)28-2)7-8-13(16)20-24-15-5-3-4-6-17(15)29-20/h3-11H,1-2H3,(H2,22,23,25,26)
InChIKeyAOUMXCXOJGAKLX-UHFFFAOYSA-N
XLogP5.00
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 44564817) is N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AOUMXCXOJGAKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-27-16-11-12(23-19-14-9-10-22-18(14)25-21(26-19)28-2)7-8-13(16)20-24-15-5-3-4-6-17(15)29-20/h3-11H,1-2H3,(H2,22,23,25,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 403.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44564817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).