(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C24H32N6O3S — CID 70643666

IUPAC(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCc1nc(NCCN2CCOCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H32N6O3S/c1-15-21(23-28-18-4-2-3-5-20(18)34-23)22(27-17-12-16(14-31)19(32)13-17)29-24(26-15)25-6-7-30-8-10-33-11-9-30/h2-5,16-17,19,31-32H,6-14H2,1H3,(H2,25,26,27,29)/t16-,17-,19+/m1/s1
InChIKeyLKOBAJGLZSUMRM-LMMKCTJWSA-N
MW484.63 g/mol
LogP2.35
Rot. Bonds8

About (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 70643666) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID70643666
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCc1nc(NCCN2CCOCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H32N6O3S/c1-15-21(23-28-18-4-2-3-5-20(18)34-23)22(27-17-12-16(14-31)19(32)13-17)29-24(26-15)25-6-7-30-8-10-33-11-9-30/h2-5,16-17,19,31-32H,6-14H2,1H3,(H2,25,26,27,29)/t16-,17-,19+/m1/s1
InChIKeyLKOBAJGLZSUMRM-LMMKCTJWSA-N
XLogP2.35
TPSA115.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 70643666) is (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is Cc1nc(NCCN2CCOCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is LKOBAJGLZSUMRM-LMMKCTJWSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-15-21(23-28-18-4-2-3-5-20(18)34-23)22(27-17-12-16(14-31)19(32)13-17)29-24(26-15)25-6-7-30-8-10-33-11-9-30/h2-5,16-17,19,31-32H,6-14H2,1H3,(H2,25,26,27,29)/t16-,17-,19+/m1/s1.
What are the key properties of (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 484.63 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 70643666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).