1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C29H31N7O3S — CID 90849099

About 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90849099) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 90849099
• Molecular Formula: C29H31N7O3S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NC(C)c2ccc(-n3cccn3)cc2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C29H31N7O3S/c1-17(19-8-10-21(11-9-19)36-15-5-14-30-36)31-28-32-18(2)24(27-33-22-6-3-4-7-23(22)40-27)26(34-28)35-29(39)13-12-20(16-37)25(29)38/h3-11,14-15,17,20,25,37-39H,12-13,16H2,1-2H3,(H2,31,32,34,35)
• InChIKey: XXDCVTQZIOCLBM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 141.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 90849099) is 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NC(C)c2ccc(-n3cccn3)cc2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2ccccc2s1.

What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is XXDCVTQZIOCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-17(19-8-10-21(11-9-19)36-15-5-14-30-36)31-28-32-18(2)24(27-33-22-6-3-4-7-23(22)40-27)26(34-28)35-29(39)13-12-20(16-37)25(29)38/h3-11,14-15,17,20,25,37-39H,12-13,16H2,1-2H3,(H2,31,32,34,35).

What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 557.68 g/mol, XLogP of 4.28, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90849099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).