(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C28H33N7O3S — CID 118719442

About (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 118719442) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 118719442
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: CN1CCN(c2cccc(Nc3ncc(-c4nc5ccccc5s4)c(NC4C[C@H](CO)[C@@H](O)[C@H]4O)n3)c2)CC1
• InChI: InChI=1S/C28H33N7O3S/c1-34-9-11-35(12-10-34)19-6-4-5-18(14-19)30-28-29-15-20(27-32-21-7-2-3-8-23(21)39-27)26(33-28)31-22-13-17(16-36)24(37)25(22)38/h2-8,14-15,17,22,24-25,36-38H,9-13,16H2,1H3,(H2,29,30,31,33)/t17-,22?,24-,25+/m1/s1
• InChIKey: DENXHBFRECRKIO-KADIMKPJSA-N
• XLogP: 2.76
• TPSA: 129.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 118719442) is (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CN1CCN(c2cccc(Nc3ncc(-c4nc5ccccc5s4)c(NC4C[C@H](CO)[C@@H](O)[C@H]4O)n3)c2)CC1.

What is the InChIKey of (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is DENXHBFRECRKIO-KADIMKPJSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-34-9-11-35(12-10-34)19-6-4-5-18(14-19)30-28-29-15-20(27-32-21-7-2-3-8-23(21)39-27)26(33-28)31-22-13-17(16-36)24(37)25(22)38/h2-8,14-15,17,22,24-25,36-38H,9-13,16H2,1H3,(H2,29,30,31,33)/t17-,22?,24-,25+/m1/s1.

What are the key properties of (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 547.69 g/mol, XLogP of 2.76, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 118719442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).