4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

C22H22FN7O2S — CID 24751860

IUPAC4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)CC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C22H22FN7O2S/c23-17-13-25-22(27-15-6-5-14-7-10-33(31,32)20(14)11-15)28-21(17)30(9-2-8-24)19-4-1-3-18-16(19)12-26-29-18/h1,3-6,11-13H,2,7-10,24H2,(H,26,29)(H,25,27,28)
InChIKeyBDYYKRLZQUCYLM-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.05
Rot. Bonds7

About 4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 24751860) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-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-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID24751860
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)CC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C22H22FN7O2S/c23-17-13-25-22(27-15-6-5-14-7-10-33(31,32)20(14)11-15)28-21(17)30(9-2-8-24)19-4-1-3-18-16(19)12-26-29-18/h1,3-6,11-13H,2,7-10,24H2,(H,26,29)(H,25,27,28)
InChIKeyBDYYKRLZQUCYLM-UHFFFAOYSA-N
XLogP3.05
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-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-benzothiophen-6-yl)-5-fluoro-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-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 24751860) is 4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-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-benzothiophen-6-yl)-5-fluoro-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-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is NCCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)CC3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is BDYYKRLZQUCYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c23-17-13-25-22(27-15-6-5-14-7-10-33(31,32)20(14)11-15)28-21(17)30(9-2-8-24)19-4-1-3-18-16(19)12-26-29-18/h1,3-6,11-13H,2,7-10,24H2,(H,26,29)(H,25,27,28).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 467.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 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-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24751860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).