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

C21H22N8O2S — CID 24751586

IUPAC4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H22N8O2S/c22-8-2-10-29(18-4-1-3-17-16(18)13-24-28-17)20-7-9-23-21(27-20)26-15-6-5-14-12-25-32(30,31)19(14)11-15/h1,3-7,9,11,13,25H,2,8,10,12,22H2,(H,24,28)(H,23,26,27)
InChIKeyDEOIVYWPILSMOB-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.38
Rot. Bonds7

About 4-N-(3-aminopropyl)-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-(3-aminopropyl)-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 24751586) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-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-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID24751586
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H22N8O2S/c22-8-2-10-29(18-4-1-3-17-16(18)13-24-28-17)20-7-9-23-21(27-20)26-15-6-5-14-12-25-32(30,31)19(14)11-15/h1,3-7,9,11,13,25H,2,8,10,12,22H2,(H,24,28)(H,23,26,27)
InChIKeyDEOIVYWPILSMOB-UHFFFAOYSA-N
XLogP2.38
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-N-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 24751586) is 4-N-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is NCCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-(3-aminopropyl)-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 DEOIVYWPILSMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2S/c22-8-2-10-29(18-4-1-3-17-16(18)13-24-28-17)20-7-9-23-21(27-20)26-15-6-5-14-12-25-32(30,31)19(14)11-15/h1,3-7,9,11,13,25H,2,8,10,12,22H2,(H,24,28)(H,23,26,27).
What are the key properties of 4-N-(3-aminopropyl)-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-(3-aminopropyl)-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 450.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-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 24751586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).