3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

About 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 178004295) has the molecular formula C31H41ClN8O5S and a molecular weight of 673.24 g/mol. Its IUPAC name is 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID	178004295
Molecular Formula	C31H41ClN8O5S
Molecular Weight	673.24 g/mol
Exact Mass	672.26
IUPAC Name	3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILES	COc1nc(NC2CCN(S(=O)(=O)CCCN3CCC(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)ncc1Cl
InChI	InChI=1S/C31H41ClN8O5S/c1-38-26-18-21(4-5-23(26)28(37-38)24-6-7-27(41)35-29(24)42)20-8-13-39(14-9-20)12-3-17-46(43,44)40-15-10-22(11-16-40)34-31-33-19-25(32)30(36-31)45-2/h4-5,18-20,22,24H,3,6-17H2,1-2H3,(H,33,34,36)(H,35,41,42)
InChIKey	FMSMSJUJXCZFAM-UHFFFAOYSA-N
XLogP	3.02
TPSA	151.65 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.24
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 178004295) is 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is COc1nc(NC2CCN(S(=O)(=O)CCCN3CCC(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)ncc1Cl.

What is the InChIKey of 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is FMSMSJUJXCZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN8O5S/c1-38-26-18-21(4-5-23(26)28(37-38)24-6-7-27(41)35-29(24)42)20-8-13-39(14-9-20)12-3-17-46(43,44)40-15-10-22(11-16-40)34-31-33-19-25(32)30(36-31)45-2/h4-5,18-20,22,24H,3,6-17H2,1-2H3,(H,33,34,36)(H,35,41,42).

What are the key properties of 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 673.24 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178004295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).