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

C23H26N6O2S2 — CID 70919477

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

(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 70919477) has the molecular formula C23H26N6O2S2 and a molecular weight of 482.64 g/mol. Its IUPAC name is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
• PubChem CID: 70919477
• Molecular Formula: C23H26N6O2S2
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.16
• IUPAC Name: (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
• SMILES: Cc1cnc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)C[C@H]3O)n2)s1
• InChI: InChI=1S/C23H26N6O2S2/c1-12-9-24-19(32-12)10-25-23-26-13(2)20(22-28-15-5-3-4-6-18(15)33-22)21(29-23)27-16-7-14(11-30)8-17(16)31/h3-6,9,14,16-17,30-31H,7-8,10-11H2,1-2H3,(H2,25,26,27,29)/t14-,16+,17+/m0/s1
• InChIKey: MZTCPJVVMRYUCD-USXIJHARSA-N
• XLogP: 3.98
• TPSA: 116.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (CID 70919477) is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.

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

The canonical SMILES for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is Cc1cnc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)C[C@H]3O)n2)s1.

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

The InChIKey is MZTCPJVVMRYUCD-USXIJHARSA-N. The full InChI is InChI=1S/C23H26N6O2S2/c1-12-9-24-19(32-12)10-25-23-26-13(2)20(22-28-15-5-3-4-6-18(15)33-22)21(29-23)27-16-7-14(11-30)8-17(16)31/h3-6,9,14,16-17,30-31H,7-8,10-11H2,1-2H3,(H2,25,26,27,29)/t14-,16+,17+/m0/s1.

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

(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 482.64 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 70919477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).