(2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol

C25H30N6OS — CID 70644141

About (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol

(2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol (PubChem CID 70644141) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol.

Molecular Properties

• Compound Name: (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
• PubChem CID: 70644141
• Molecular Formula: C25H30N6OS
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.22
• IUPAC Name: (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
• SMILES: CC[C@@H](CO)CCNc1nc(NCc2ncccc2C)nc(C)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H30N6OS/c1-4-18(15-32)11-13-27-23-22(24-30-19-9-5-6-10-21(19)33-24)17(3)29-25(31-23)28-14-20-16(2)8-7-12-26-20/h5-10,12,18,32H,4,11,13-15H2,1-3H3,(H2,27,28,29,31)/t18-/m1/s1
• InChIKey: DDENBMUDDKYEEZ-GOSISDBHSA-N
• XLogP: 5.20
• TPSA: 95.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?

The IUPAC name of (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol (CID 70644141) is (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol.

What is the SMILES notation for (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?

The canonical SMILES for (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol is CC[C@@H](CO)CCNc1nc(NCc2ncccc2C)nc(C)c1-c1nc2ccccc2s1.

What is the InChIKey of (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?

The InChIKey is DDENBMUDDKYEEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-4-18(15-32)11-13-27-23-22(24-30-19-9-5-6-10-21(19)33-24)17(3)29-25(31-23)28-14-20-16(2)8-7-12-26-20/h5-10,12,18,32H,4,11,13-15H2,1-3H3,(H2,27,28,29,31)/t18-/m1/s1.

What are the key properties of (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?

(2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol has a molecular weight of 462.62 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol is sourced from PubChem (CID 70644141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).