4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide

C20H25ClN6O4S — CID 140914571

IUPAC4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3n2)cc1Cl
InChIInChI=1S/C20H25ClN6O4S/c1-24(2)32(29,30)27-8-6-25(7-9-27)19-4-5-26-12-17(22-20(26)23-19)15-11-16(21)18(31-3)10-14(15)13-28/h4-5,10-12,28H,6-9,13H2,1-3H3
InChIKeyOIIQPNCLGGJGHG-UHFFFAOYSA-N
MW480.98 g/mol
LogP1.48
Rot. Bonds6

About 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide

4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 140914571) has the molecular formula C20H25ClN6O4S and a molecular weight of 480.98 g/mol. Its IUPAC name is 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID140914571
Molecular FormulaC20H25ClN6O4S
Molecular Weight480.98 g/mol
Exact Mass480.13
IUPAC Name4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3n2)cc1Cl
InChIInChI=1S/C20H25ClN6O4S/c1-24(2)32(29,30)27-8-6-25(7-9-27)19-4-5-26-12-17(22-20(26)23-19)15-11-16(21)18(31-3)10-14(15)13-28/h4-5,10-12,28H,6-9,13H2,1-3H3
InChIKeyOIIQPNCLGGJGHG-UHFFFAOYSA-N
XLogP1.48
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide (CID 140914571) is 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide is COc1cc(CO)c(-c2cn3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3n2)cc1Cl.
What is the InChIKey of 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is OIIQPNCLGGJGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O4S/c1-24(2)32(29,30)27-8-6-25(7-9-27)19-4-5-26-12-17(22-20(26)23-19)15-11-16(21)18(31-3)10-14(15)13-28/h4-5,10-12,28H,6-9,13H2,1-3H3.
What are the key properties of 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 480.98 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 140914571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).