3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate

C28H39N11O4S2 — CID 89058729

IUPAC3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate
SMILESCOCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2CN)c(NC(C)COC)n1
InChIInChI=1S/C28H39N11O4S2/c1-17(14-41-3)31-26-23(25(30-10-7-11-43-22(40)16-44)34-27(35-26)32-18(2)15-42-4)36-37-24-19(12-29)13-39(38-24)28-33-20-8-5-6-9-21(20)45-28/h5-6,8-9,13,17-18,44H,7,10-12,14-16,29H2,1-4H3,(H3,30,31,32,34,35)/b37-36+
InChIKeyDVMCDALYPMWRHB-BSRQYYOTSA-N
MW657.83 g/mol
LogP4.31
Rot. Bonds18

About 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate

3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate (PubChem CID 89058729) has the molecular formula C28H39N11O4S2 and a molecular weight of 657.83 g/mol. Its IUPAC name is 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate.

Molecular Properties

Compound Name3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate
PubChem CID89058729
Molecular FormulaC28H39N11O4S2
Molecular Weight657.83 g/mol
Exact Mass657.26
IUPAC Name3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate
SMILESCOCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2CN)c(NC(C)COC)n1
InChIInChI=1S/C28H39N11O4S2/c1-17(14-41-3)31-26-23(25(30-10-7-11-43-22(40)16-44)34-27(35-26)32-18(2)15-42-4)36-37-24-19(12-29)13-39(38-24)28-33-20-8-5-6-9-21(20)45-28/h5-6,8-9,13,17-18,44H,7,10-12,14-16,29H2,1-4H3,(H3,30,31,32,34,35)/b37-36+
InChIKeyDVMCDALYPMWRHB-BSRQYYOTSA-N
XLogP4.31
TPSA188.08 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate?
The IUPAC name of 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate (CID 89058729) is 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate.
What is the SMILES notation for 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate?
The canonical SMILES for 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate is COCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2CN)c(NC(C)COC)n1.
What is the InChIKey of 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate?
The InChIKey is DVMCDALYPMWRHB-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H39N11O4S2/c1-17(14-41-3)31-26-23(25(30-10-7-11-43-22(40)16-44)34-27(35-26)32-18(2)15-42-4)36-37-24-19(12-29)13-39(38-24)28-33-20-8-5-6-9-21(20)45-28/h5-6,8-9,13,17-18,44H,7,10-12,14-16,29H2,1-4H3,(H3,30,31,32,34,35)/b37-36+.
What are the key properties of 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate?
3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate has a molecular weight of 657.83 g/mol, XLogP of 4.31, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)pyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate is sourced from PubChem (CID 89058729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).