1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile

C29H39N11O3S2 — CID 59289727

About 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile

1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile (PubChem CID 59289727) has the molecular formula C29H39N11O3S2 and a molecular weight of 653.84 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
• PubChem CID: 59289727
• Molecular Formula: C29H39N11O3S2
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.27
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
• SMILES: COCC(C)Nc1nc(NCCCOC(C)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1
• InChI: InChI=1S/C29H39N11O3S2/c1-18(15-41-4)32-27-24(26(31-11-8-12-43-20(3)17-44)35-28(36-27)33-19(2)16-42-5)37-38-25-21(13-30)14-40(39-25)29-34-22-9-6-7-10-23(22)45-29/h6-7,9-10,14,18-20,44H,8,11-12,15-17H2,1-5H3,(H3,31,32,33,35,36)/b38-37+
• InChIKey: ROBRTODNJMNKKN-HEFFKOSUSA-N
• XLogP: 5.59
• TPSA: 168.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile (CID 59289727) is 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile is COCC(C)Nc1nc(NCCCOC(C)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?

The InChIKey is ROBRTODNJMNKKN-HEFFKOSUSA-N. The full InChI is InChI=1S/C29H39N11O3S2/c1-18(15-41-4)32-27-24(26(31-11-8-12-43-20(3)17-44)35-28(36-27)33-19(2)16-42-5)37-38-25-21(13-30)14-40(39-25)29-34-22-9-6-7-10-23(22)45-29/h6-7,9-10,14,18-20,44H,8,11-12,15-17H2,1-5H3,(H3,31,32,33,35,36)/b38-37+.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?

1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile has a molecular weight of 653.84 g/mol, XLogP of 5.59, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-[3-(1-sulfanylpropan-2-yloxy)propylamino]pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 59289727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).