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

C20H15N5OS — CID 44564790

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H15N5OS/c1-26-16-10-12(24-19-14-8-9-21-18(14)22-11-23-19)6-7-13(16)20-25-15-4-2-3-5-17(15)27-20/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyCXJQAZDGOBZGLJ-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.99
Rot. Bonds4

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

N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 44564790) 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)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID44564790
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H15N5OS/c1-26-16-10-12(24-19-14-8-9-21-18(14)22-11-23-19)6-7-13(16)20-25-15-4-2-3-5-17(15)27-20/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyCXJQAZDGOBZGLJ-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)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 44564790) is N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CXJQAZDGOBZGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-26-16-10-12(24-19-14-8-9-21-18(14)22-11-23-19)6-7-13(16)20-25-15-4-2-3-5-17(15)27-20/h2-11H,1H3,(H2,21,22,23,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-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)-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44564790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).