4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H35FN8O4 — CID 175522083

IUPAC4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1ncc(-c2nc(NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2F)c1CC1CC1
InChIInChI=1S/C31H35FN8O4/c1-39-24(15-18-9-10-18)20(16-36-39)27-21(32)17-35-31(38-27)34-14-5-3-2-4-13-33-22-8-6-7-19-26(22)30(44)40(29(19)43)23-11-12-25(41)37-28(23)42/h6-8,16-18,23,33H,2-5,9-15H2,1H3,(H,34,35,38)(H,37,41,42)
InChIKeyRWSYKMCDTFJHKU-UHFFFAOYSA-N
MW602.67 g/mol
LogP3.45
Rot. Bonds13

About 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175522083) has the molecular formula C31H35FN8O4 and a molecular weight of 602.67 g/mol. Its IUPAC name is 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID175522083
Molecular FormulaC31H35FN8O4
Molecular Weight602.67 g/mol
Exact Mass602.28
IUPAC Name4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1ncc(-c2nc(NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2F)c1CC1CC1
InChIInChI=1S/C31H35FN8O4/c1-39-24(15-18-9-10-18)20(16-36-39)27-21(32)17-35-31(38-27)34-14-5-3-2-4-13-33-22-8-6-7-19-26(22)30(44)40(29(19)43)23-11-12-25(41)37-28(23)42/h6-8,16-18,23,33H,2-5,9-15H2,1H3,(H,34,35,38)(H,37,41,42)
InChIKeyRWSYKMCDTFJHKU-UHFFFAOYSA-N
XLogP3.45
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-methylpyrimidin-4-yl)amino]butylamino]isoindole-1,3-dione
CID 166426435
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
CID 156686292
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanal;methanol
CID 168902985
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-N-methylformamide
CID 171072825
4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166426424
4-[3-(diethylamino)propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168941433

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175522083) is 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1ncc(-c2nc(NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2F)c1CC1CC1.
What is the InChIKey of 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is RWSYKMCDTFJHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O4/c1-39-24(15-18-9-10-18)20(16-36-39)27-21(32)17-35-31(38-27)34-14-5-3-2-4-13-33-22-8-6-7-19-26(22)30(44)40(29(19)43)23-11-12-25(41)37-28(23)42/h6-8,16-18,23,33H,2-5,9-15H2,1H3,(H,34,35,38)(H,37,41,42).
What are the key properties of 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 602.67 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175522083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).