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 acetate

C28H39N11O4S — CID 89058726

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 acetate
SMILESCOCC(C)Nc1nc(NCCCOC(C)=O)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2CN)c(NC(C)COC)n1
InChIInChI=1S/C28H39N11O4S/c1-17(15-41-4)31-26-23(25(30-11-8-12-43-19(3)40)34-27(35-26)32-18(2)16-42-5)36-37-24-20(13-29)14-39(38-24)28-33-21-9-6-7-10-22(21)44-28/h6-7,9-10,14,17-18H,8,11-13,15-16,29H2,1-5H3,(H3,30,31,32,34,35)/b37-36+
InChIKeyXJLDFQCHNHQSAV-BSRQYYOTSA-N
MW625.76 g/mol
LogP4.40
Rot. Bonds17

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 acetate

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 acetate (PubChem CID 89058726) has the molecular formula C28H39N11O4S and a molecular weight of 625.76 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 acetate.

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 acetate
PubChem CID89058726
Molecular FormulaC28H39N11O4S
Molecular Weight625.76 g/mol
Exact Mass625.29
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 acetate
SMILESCOCC(C)Nc1nc(NCCCOC(C)=O)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2CN)c(NC(C)COC)n1
InChIInChI=1S/C28H39N11O4S/c1-17(15-41-4)31-26-23(25(30-11-8-12-43-19(3)40)34-27(35-26)32-18(2)16-42-5)36-37-24-20(13-29)14-39(38-24)28-33-21-9-6-7-10-22(21)44-28/h6-7,9-10,14,17-18H,8,11-13,15-16,29H2,1-5H3,(H3,30,31,32,34,35)/b37-36+
InChIKeyXJLDFQCHNHQSAV-BSRQYYOTSA-N
XLogP4.40
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

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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 acetate?
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 acetate (CID 89058726) 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 acetate.
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 acetate?
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 acetate is COCC(C)Nc1nc(NCCCOC(C)=O)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 acetate?
The InChIKey is XJLDFQCHNHQSAV-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H39N11O4S/c1-17(15-41-4)31-26-23(25(30-11-8-12-43-19(3)40)34-27(35-26)32-18(2)16-42-5)36-37-24-20(13-29)14-39(38-24)28-33-21-9-6-7-10-22(21)44-28/h6-7,9-10,14,17-18H,8,11-13,15-16,29H2,1-5H3,(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 acetate?
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 acetate has a molecular weight of 625.76 g/mol, XLogP of 4.40, 17 rotatable bonds, 4 hydrogen bond donors, and 16 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 acetate is sourced from PubChem (CID 89058726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).