4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

C23H26N8O2S — CID 24751587

IUPAC4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCCCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C23H26N8O2S/c24-10-2-1-3-12-31(20-6-4-5-19-18(20)15-26-30-19)22-9-11-25-23(29-22)28-17-8-7-16-14-27-34(32,33)21(16)13-17/h4-9,11,13,15,27H,1-3,10,12,14,24H2,(H,26,30)(H,25,28,29)
InChIKeyXWGWDMUCLDRATC-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.16
Rot. Bonds9

About 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 24751587) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID24751587
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCCCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C23H26N8O2S/c24-10-2-1-3-12-31(20-6-4-5-19-18(20)15-26-30-19)22-9-11-25-23(29-22)28-17-8-7-16-14-27-34(32,33)21(16)13-17/h4-9,11,13,15,27H,1-3,10,12,14,24H2,(H,26,30)(H,25,28,29)
InChIKeyXWGWDMUCLDRATC-UHFFFAOYSA-N
XLogP3.16
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 24751587) is 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is NCCCCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XWGWDMUCLDRATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c24-10-2-1-3-12-31(20-6-4-5-19-18(20)15-26-30-19)22-9-11-25-23(29-22)28-17-8-7-16-14-27-34(32,33)21(16)13-17/h4-9,11,13,15,27H,1-3,10,12,14,24H2,(H,26,30)(H,25,28,29).
What are the key properties of 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 478.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-aminopentyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24751587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).