(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride

C25H36ClN5O4S — CID 158069943

About (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride

(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 158069943) has the molecular formula C25H36ClN5O4S and a molecular weight of 538.11 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride
• PubChem CID: 158069943
• Molecular Formula: C25H36ClN5O4S
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.22
• IUPAC Name: (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride
• SMILES: Cc1nc(NCCOC(C)C)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.Cl
• InChI: InChI=1S/C25H35N5O4S.ClH/c1-13(2)34-11-10-26-24-27-14(3)19(23-29-16-8-6-7-9-18(16)35-23)22(30-24)28-17-12-15(25(4,5)33)20(31)21(17)32;/h6-9,13,15,17,20-21,31-33H,10-12H2,1-5H3,(H2,26,27,28,30);1H/t15-,17+,20+,21-;/m0./s1
• InChIKey: HTWYQSIKNHAWTG-FWPZIOSXSA-N
• XLogP: 3.61
• TPSA: 132.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

The IUPAC name of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride (CID 158069943) is (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride.

What is the SMILES notation for (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

The canonical SMILES for (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride is Cc1nc(NCCOC(C)C)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.Cl.

What is the InChIKey of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

The InChIKey is HTWYQSIKNHAWTG-FWPZIOSXSA-N. The full InChI is InChI=1S/C25H35N5O4S.ClH/c1-13(2)34-11-10-26-24-27-14(3)19(23-29-16-8-6-7-9-18(16)35-23)22(30-24)28-17-12-15(25(4,5)33)20(31)21(17)32;/h6-9,13,15,17,20-21,31-33H,10-12H2,1-5H3,(H2,26,27,28,30);1H/t15-,17+,20+,21-;/m0./s1.

What are the key properties of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 538.11 g/mol, XLogP of 3.61, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 158069943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).