4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C23H24N6O3S — CID 123541846

IUPAC4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCOc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3CC(O)C(CO)C3)n2)ccn1
InChIInChI=1S/C23H24N6O3S/c1-32-20-10-14(6-7-24-20)27-23-25-11-16(22-28-17-4-2-3-5-19(17)33-22)21(29-23)26-15-8-13(12-30)18(31)9-15/h2-7,10-11,13,15,18,30-31H,8-9,12H2,1H3,(H2,24,25,26,27,29)
InChIKeyHZZIQOXSXOYOKO-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.44
Rot. Bonds7

About 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 123541846) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID123541846
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCOc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3CC(O)C(CO)C3)n2)ccn1
InChIInChI=1S/C23H24N6O3S/c1-32-20-10-14(6-7-24-20)27-23-25-11-16(22-28-17-4-2-3-5-19(17)33-22)21(29-23)26-15-8-13(12-30)18(31)9-15/h2-7,10-11,13,15,18,30-31H,8-9,12H2,1H3,(H2,24,25,26,27,29)
InChIKeyHZZIQOXSXOYOKO-UHFFFAOYSA-N
XLogP3.44
TPSA125.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 123541846) is 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is COc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3CC(O)C(CO)C3)n2)ccn1.
What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is HZZIQOXSXOYOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-32-20-10-14(6-7-24-20)27-23-25-11-16(22-28-17-4-2-3-5-19(17)33-22)21(29-23)26-15-8-13(12-30)18(31)9-15/h2-7,10-11,13,15,18,30-31H,8-9,12H2,1H3,(H2,24,25,26,27,29).
What are the key properties of 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 464.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 123541846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).